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

C32H27NO9S — CID 53260574

IUPAC[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C32H27NO9S/c1-19-8-12-24(13-9-19)43(36,37)42-28-15-10-21-18-26(32(35)41-29(21)30(28)40-4)33-31(34)22-11-14-27(39-3)25(17-22)20-6-5-7-23(16-20)38-2/h5-18H,1-4H3,(H,33,34)
InChIKeyWOTPMEWSSFTOGB-UHFFFAOYSA-N
MW601.63 g/mol
LogP5.81
Rot. Bonds9

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

[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate (PubChem CID 53260574) has the molecular formula C32H27NO9S and a molecular weight of 601.63 g/mol. Its IUPAC name is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
PubChem CID53260574
Molecular FormulaC32H27NO9S
Molecular Weight601.63 g/mol
Exact Mass601.14
IUPAC Name[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C32H27NO9S/c1-19-8-12-24(13-9-19)43(36,37)42-28-15-10-21-18-26(32(35)41-29(21)30(28)40-4)33-31(34)22-11-14-27(39-3)25(17-22)20-6-5-7-23(16-20)38-2/h5-18H,1-4H3,(H,33,34)
InChIKeyWOTPMEWSSFTOGB-UHFFFAOYSA-N
XLogP5.81
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
CID 53260418
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659
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
tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53261049
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate (CID 53260574) is [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OS(=O)(=O)c5ccc(C)cc5)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
The InChIKey is WOTPMEWSSFTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO9S/c1-19-8-12-24(13-9-19)43(36,37)42-28-15-10-21-18-26(32(35)41-29(21)30(28)40-4)33-31(34)22-11-14-27(39-3)25(17-22)20-6-5-7-23(16-20)38-2/h5-18H,1-4H3,(H,33,34).
What are the key properties of [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate?
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate has a molecular weight of 601.63 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 53260574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).