[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate

C32H27NO8S — CID 56680247

IUPAC[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C32H27NO8S/c1-19-8-12-25(13-9-19)42(36,37)41-28-14-10-22-18-27(32(35)40-30(22)20(28)2)33-31(34)23-11-15-29(39-4)26(17-23)21-6-5-7-24(16-21)38-3/h5-18H,1-4H3,(H,33,34)
InChIKeyZMSMQBXTPQZLIU-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.11
Rot. Bonds8

About [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate

[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate (PubChem CID 56680247) has the molecular formula C32H27NO8S and a molecular weight of 585.63 g/mol. Its IUPAC name is [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
PubChem CID56680247
Molecular FormulaC32H27NO8S
Molecular Weight585.63 g/mol
Exact Mass585.15
IUPAC Name[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C32H27NO8S/c1-19-8-12-25(13-9-19)42(36,37)41-28-14-10-22-18-27(32(35)40-30(22)20(28)2)33-31(34)23-11-15-29(39-4)26(17-23)21-6-5-7-24(16-21)38-3/h5-18H,1-4H3,(H,33,34)
InChIKeyZMSMQBXTPQZLIU-UHFFFAOYSA-N
XLogP6.11
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 53260574
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259052
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
CID 53260418
N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53261368
4-methoxy-N-[6-methoxy-8-methyl-7-(5-methylcyclohex-2-en-1-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53260571
N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260898
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate (CID 56680247) is [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The InChIKey is ZMSMQBXTPQZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO8S/c1-19-8-12-25(13-9-19)42(36,37)41-28-14-10-22-18-27(32(35)40-30(22)20(28)2)33-31(34)23-11-15-29(39-4)26(17-23)21-6-5-7-24(16-21)38-3/h5-18H,1-4H3,(H,33,34).
What are the key properties of [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate has a molecular weight of 585.63 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56680247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).