4163030 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 8 8 8 8 7 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 5 16 16 25 40 24 39 6 26 7 8 9 10 11 13 15 12 14 16 17 18 27 21 29 20 28 23 31 22 30 19 32 19 33 34 24 35 25 36 24 37 25 38 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 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 37 38 39 40 4.7808 5.6468 7.6468 2.5826 4.7808 5.6468 6.5128 4.8808 6.1468 6.5128 7.4067 5.6468 3.941 7.1468 5.0545 5.6468 7.4067 8.3128 8.3128 3.175 6.1468 4.2884 7.6468 3.3487 7.1468 4.1608 7.3996 3.8334 5.0268 5.6371 7.4568 7.3996 8.8486 8.8486 2.5924 5.8368 4.3961 8.2668 2 8.2668 1.732 3.232 -3.232 -2.3391 0.7321 0.2321 0.7321 -0.4108 -0.634 1.732 0.1974 -1.5 -0.0687 -0.634 -1.3956 2.232 2.2667 0.7112 1.7529 -0.7115 -2.366 -2.0384 -1.5 -1.6963 -2.366 0.7321 -0.4226 0.5419 -1.5 -1.6076 -0.097 2.8867 0.3992 2.0649 -0.4995 -2.903 -2.649 -1.5 -2.1271 -3.232 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 12 13 14 15 17 18 20 21 22 23 10 11 13 15 12 14 17 18 21 20 23 22 19 19 24 25 24 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 458 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C07A38000000000000000000000000000000000000003C60C1000000000000B15000001E00140800000C8C819800300E80500200880220D20800820000242000288801060CC808263282951380710064C011089987BCD8F18EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 4,4-bis(4-hydroxyphenyl)-3H-2,3-benzoxazin-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 4,4-bis(4-hydroxyphenyl)-3H-2,3-benzoxazin-1-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 4,4-bis(4-hydroxyphenyl)-3H-2,3-benzoxazin-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 4,4-bis(4-hydroxyphenyl)-3H-2,3-benzoxazin-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 4,4-bis(4-hydroxyphenyl)-3H-2,3-benzoxazin-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)18-4-2-1-3-17(18)19(24)25-21-20/h1-12,21-23H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 AUYXJCRABVFVRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 333.100108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C20H15NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 333.3374 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C2C(=C1)C(=O)ONC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C1=CC=C2C(=C1)C(=O)ONC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 78.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 333.100108 25 0 0 0 0 0 0 0 1 3