71477772 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 7 10 13 18 18 5 6 7 19 8 20 21 9 22 23 24 25 26 27 28 29 30 31 11 12 13 32 15 33 14 15 16 34 17 35 18 36 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 5.4641 8.9561 10.7263 3.732 2.866 3.732 4.5981 2 2.866 6.3301 7.1962 6.3301 8.0622 8.0622 7.1962 8.9561 9.8622 9.8622 3.732 3.2646 2.4675 3.9441 4.3426 4.9966 4.1996 1.69 1.4631 2.31 2.556 2.3291 3.176 7.1962 5.7932 7.1962 8.949 10.3979 -0.2673 -0.302 -0.2915 -0.2673 0.2327 -1.2673 0.2327 -0.2673 -1.7673 0.2327 -0.2673 1.2327 0.2327 1.2327 1.7327 1.7673 1.2535 0.2119 0.3527 0.7076 0.7076 -1.8499 -1.1597 0.7076 0.7076 0.2696 -0.5773 -0.8043 -1.2304 -2.0773 -2.3043 -0.8873 1.5427 2.3527 2.3873 1.5656 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 12 13 14 14 16 17 13 18 11 12 13 15 14 15 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000304000000000000000810000001A00000000000D04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-ethylbutoxy)coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18O3/c1-3-11(4-2)10-17-13-7-5-12-6-8-15(16)18-14(12)9-13/h5-9,11H,3-4,10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OLNZHDKKDMIRJJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)COC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)COC1=CC2=C(C=C1)C=CC(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.125594432 18 0 0 0 0 0 0 0 1 -1