54702753 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 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 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 12 8 34 10 12 8 10 12 7 11 13 14 9 15 16 11 23 17 24 18 25 19 26 20 27 21 28 21 29 22 30 22 31 32 33 1 1 1 1 2 2 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 5 10 12 8 9 2 2 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 5.4641 5.4641 2.866 6.3301 4.5981 4.5981 4.5981 4.5981 3.732 3.732 3.732 5.4641 3.732 5.4641 3.732 2.866 3.732 5.4641 2.866 2 4.5981 2 3.1951 3.1951 6.001 4.269 2.866 3.1951 6.001 2.866 1.4631 4.5981 1.4631 5.4641 -0.5 2.5 1 1 1 -1 -2 2 2.5 0.5 -0.5 0.5 -2.5 -2.5 3.5 2 -3.5 -3.5 4 2.5 -4 3.5 -0.81 -2.19 -2.19 3.81 1.38 -3.81 -3.81 4.62 2.19 -4.62 3.81 3.12 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 13 14 15 16 17 18 19 20 13 14 15 16 17 18 19 20 21 21 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 517 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0783800000000000000000000000000000000000000306080000000000000014000001A00000800000C048098003008800006008802A0D208000208002020000888010008C808263688311882700024E00108B90780C0200E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-3-[hydroxy(phenyl)methylene]-6-phenyl-pyran-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-3-[hydroxy(phenyl)methylidene]-6-phenylpyran-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>Z</I>)-3-[hydroxy(phenyl)methylidene]-6-phenylpyran-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-3-[hydroxy(phenyl)methylidene]-6-phenylpyran-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-3-[oxidanyl(phenyl)methylidene]-6-phenyl-pyran-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-3-[hydroxy(phenyl)methylene]-6-phenyl-pyran-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H12O4/c19-14-11-15(12-7-3-1-4-8-12)22-18(21)16(14)17(20)13-9-5-2-6-10-13/h1-11,20H/b17-16- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBUUJBSXMIWQJN-MSUUIHNZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=CC(=O)C(=C(C3=CC=CC=C3)O)C(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C2=CC(=O)/C(=C(\C3=CC=CC=C3)/O)/C(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.07355886 22 0 0 0 1 1 0 0 1 -1