3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

C27H25NO9 — CID 142727293

IUPAC3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25NO9/c1-32-20-10-16(11-21(33-2)25(20)35-4)28-27(31)15-8-6-7-14(9-15)18-12-17(29)23-19(37-18)13-22(34-3)26(36-5)24(23)30/h6-13,30H,1-5H3,(H,28,31)
InChIKeyDCPMVZLATVFRTI-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.46
Rot. Bonds8

About 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 142727293) has the molecular formula C27H25NO9 and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID142727293
Molecular FormulaC27H25NO9
Molecular Weight507.50 g/mol
Exact Mass507.15
IUPAC Name3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25NO9/c1-32-20-10-16(11-21(33-2)25(20)35-4)28-27(31)15-8-6-7-14(9-15)18-12-17(29)23-19(37-18)13-22(34-3)26(36-5)24(23)30/h6-13,30H,1-5H3,(H,28,31)
InChIKeyDCPMVZLATVFRTI-UHFFFAOYSA-N
XLogP4.46
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Xanthoxoline
CID 5376586
3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]benzamide
CID 166626774
N-(4-benzoylphenyl)-2,4,5-trimethoxybenzamide
CID 1020050
N-[3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenyl]-2-methoxybenzamide
CID 142727288
2-methoxy-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 142727316
5,7-Dihydroxy-2-(4-piperazin-1-ylphenyl)-8-propan-2-yloxychromen-4-one
CID 155301374
2-(benzyloxy)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1328288
N-(3-acetylphenyl)-2,4,5-trimethoxybenzamide
CID 4885308
[2-Hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 16102845
2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16406758
N-[2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]acetamide
CID 38997302
2-(4-hydroxyphenyl)-5,6,7-trimethoxy-3-methyl-1H-quinolin-4-one
CID 44531244

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide (CID 142727293) is 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)cc(OC)c1OC.
What is the InChIKey of 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is DCPMVZLATVFRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO9/c1-32-20-10-16(11-21(33-2)25(20)35-4)28-27(31)15-8-6-7-14(9-15)18-12-17(29)23-19(37-18)13-22(34-3)26(36-5)24(23)30/h6-13,30H,1-5H3,(H,28,31).
What are the key properties of 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 507.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 142727293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).