70495721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 8 10 11 17 25 49 25 6 7 26 27 8 12 14 28 29 13 10 11 30 31 32 33 34 35 15 36 16 37 38 39 40 16 41 42 18 19 21 43 22 44 21 22 23 45 46 24 47 25 48 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 23 20 47 24 25 48 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5.4641 7.1962 11.5263 12.3923 3.732 4.5981 2.866 5.4641 6.3301 6.3301 7.1962 4.5981 6.3301 2 5.4641 6.3301 8.0622 8.9282 8.0622 9.7942 9.7942 8.9282 10.6603 10.6603 11.5263 4.1306 3.3335 2.4675 3.2646 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 4.0611 6.8671 2.31 1.4631 1.69 5.4641 6.8671 8.9282 7.5252 10.3312 8.9282 11.1972 10.1233 12.0632 -2.405 0.595 5.095 3.595 -3.405 -3.905 -3.905 -3.405 -0.905 -1.905 -0.405 -4.905 -3.905 -3.405 -5.405 -4.905 1.095 0.595 2.095 2.095 1.095 2.595 2.595 3.595 4.095 -2.93 -2.93 -4.38 -4.38 -0.3224 -1.0127 -2.4876 -1.7973 -0.9876 -0.2973 -5.215 -3.595 -2.8681 -3.095 -3.9419 -6.025 -5.215 -0.025 2.405 0.785 3.215 2.285 3.905 5.405 8 8 8 8 8 8 8 8 8 8 8 8 1 6 6 8 12 13 15 17 17 18 19 20 20 23 8 12 13 15 16 16 18 19 21 22 21 22 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C262284311A823820A5C01108B98780C0A00E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(2-propylphenoxy)propoxy]phenyl]acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YYOMXUSLTMTEPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.16745924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.16745924 25 0 0 0 1 0 1 0 1 -1