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

C28H25NO8 — CID 44629117

IUPAC[6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC(C)=O)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C28H25NO8/c1-15-25-19(14-24(35-5)26(15)36-16(2)30)13-22(28(32)37-25)29-27(31)18-9-10-23(34-4)21(12-18)17-7-6-8-20(11-17)33-3/h6-14H,1-5H3,(H,29,31)
InChIKeyJXKDIPNANPXMEW-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.97
Rot. Bonds7

About [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate

[6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate (PubChem CID 44629117) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate
PubChem CID44629117
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Name[6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC(C)=O)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C28H25NO8/c1-15-25-19(14-24(35-5)26(15)36-16(2)30)13-22(28(32)37-25)29-27(31)18-9-10-23(34-4)21(12-18)17-7-6-8-20(11-17)33-3/h6-14H,1-5H3,(H,29,31)
InChIKeyJXKDIPNANPXMEW-UHFFFAOYSA-N
XLogP4.97
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Novobiocic Acid
CID 54691348
(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide
CID 71508421
2-Benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11114030
6,7-Dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11122848
6,7-Dimethoxy-1-oxo-2-phenyl-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11145589
6,7-Dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11812295
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 16095208
4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46872861
4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46873095
4-methoxy-N-(8-methoxy-2-oxo-7-piperidin-3-yloxychromen-3-yl)-3-(3-methoxyphenyl)benzamide
CID 46873196
4-methoxy-N-[8-methoxy-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 46873197
N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 46873404

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate?
The IUPAC name of [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate (CID 44629117) is [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate?
The canonical SMILES for [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate is COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC(C)=O)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate?
The InChIKey is JXKDIPNANPXMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO8/c1-15-25-19(14-24(35-5)26(15)36-16(2)30)13-22(28(32)37-25)29-27(31)18-9-10-23(34-4)21(12-18)17-7-6-8-20(11-17)33-3/h6-14H,1-5H3,(H,29,31).
What are the key properties of [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate?
[6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate has a molecular weight of 503.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 44629117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).