69754028 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 9 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 20 6 10 16 22 23 44 23 8 11 12 9 10 13 9 24 17 15 25 26 27 28 29 30 14 31 16 18 16 32 33 34 35 19 20 21 36 37 23 38 39 40 41 42 43 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 18 14 19 20 1 23 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 4.5981 7.2241 3.732 2.866 2 8.1301 6.3301 8.1301 7.2241 6.3301 9.1301 8.6268 5.4641 4.5981 5.4641 4.5981 7.2125 3.732 2.866 3.732 2 3.732 2.866 8.6659 9.1277 9.7501 9.1325 8.0887 8.9347 9.1649 5.4641 5.4641 7.8325 7.2053 6.5926 2.4675 3.2646 2.31 1.4631 1.69 3.112 3.732 4.352 2.3291 1.595 -1.9397 -1.905 2.595 1.095 -1.4258 -0.405 -0.3842 0.1297 -1.405 -1.4297 -2.2938 0.095 -0.405 -1.905 -1.405 1.1296 0.095 -0.405 1.095 0.095 -2.905 1.595 -0.0721 -2.0497 -1.4321 -0.8097 -2.6017 -2.8319 -1.9858 0.715 -2.525 1.1368 1.7496 1.1224 -0.8799 -0.8799 0.6319 0.405 -0.4419 -2.905 -3.525 -2.905 2.905 8 8 8 8 8 8 1 7 7 10 13 14 15 18 10 13 15 14 16 16 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783900000000000000000000000000000000000000304000000000000000810000001B00000800000C44809802320E80000600880220D208000208002020000088000608C80C272284311A823820A5C01508B90780E0EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoro-3-(7-methoxy-2,2,4-trimethyl-1-benzopyran-6-yl)-2-pentenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6-yl)pent-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6-yl)pent-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoranyl-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H21FO4/c1-6-11(16(19)17(20)21)13-7-12-10(2)9-18(3,4)23-15(12)8-14(13)22-5/h7-9H,6H2,1-5H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YIVQXWQVEVCCGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.14238731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H21FO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=C(C(=O)O)F)C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=C(C(=O)O)F)C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC 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 2021.05.07 320.14238731 23 0 0 0 1 0 1 0 1 -1