[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate

C35H30ClNO7S — CID 23730515

IUPAC[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(-c4ccc(Cl)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c2C)cc1
InChIInChI=1S/C35H30ClNO7S/c1-20-5-12-26(13-6-20)45(40,41)44-28-16-14-27-30(22-7-10-25(36)11-8-22)31(34(39)42-32(27)21(28)2)37-33(38)24-9-15-29-23(19-24)17-18-35(3,4)43-29/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyZFDPXTQVDFPWHY-UHFFFAOYSA-N
MW644.15 g/mol
LogP7.85
Rot. Bonds6

About [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate

[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate (PubChem CID 23730515) has the molecular formula C35H30ClNO7S and a molecular weight of 644.15 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
PubChem CID23730515
Molecular FormulaC35H30ClNO7S
Molecular Weight644.15 g/mol
Exact Mass643.14
IUPAC Name[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(-c4ccc(Cl)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c2C)cc1
InChIInChI=1S/C35H30ClNO7S/c1-20-5-12-26(13-6-20)45(40,41)44-28-16-14-27-30(22-7-10-25(36)11-8-22)31(34(39)42-32(27)21(28)2)37-33(38)24-9-15-29-23(19-24)17-18-35(3,4)43-29/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyZFDPXTQVDFPWHY-UHFFFAOYSA-N
XLogP7.85
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.15
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate (CID 23730515) is [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3c(-c4ccc(Cl)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c2C)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The InChIKey is ZFDPXTQVDFPWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClNO7S/c1-20-5-12-26(13-6-20)45(40,41)44-28-16-14-27-30(22-7-10-25(36)11-8-22)31(34(39)42-32(27)21(28)2)37-33(38)24-9-15-29-23(19-24)17-18-35(3,4)43-29/h5-16,19H,17-18H2,1-4H3,(H,37,38).
What are the key properties of [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
[4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate has a molecular weight of 644.15 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3-[(2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23730515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).