3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide

C17H12BrNO5 — CID 54723746

IUPAC3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc1Br
InChIInChI=1S/C17H12BrNO5/c1-23-13-7-6-9(8-11(13)18)16(21)19-14-15(20)10-4-2-3-5-12(10)24-17(14)22/h2-8,20H,1H3,(H,19,21)
InChIKeyIGKFTGXKDGRQCA-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.52
Rot. Bonds3

About 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide

3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide (PubChem CID 54723746) has the molecular formula C17H12BrNO5 and a molecular weight of 390.19 g/mol. Its IUPAC name is 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
PubChem CID54723746
Molecular FormulaC17H12BrNO5
Molecular Weight390.19 g/mol
Exact Mass388.99
IUPAC Name3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc1Br
InChIInChI=1S/C17H12BrNO5/c1-23-13-7-6-9(8-11(13)18)16(21)19-14-15(20)10-4-2-3-5-12(10)24-17(14)22/h2-8,20H,1H3,(H,19,21)
InChIKeyIGKFTGXKDGRQCA-UHFFFAOYSA-N
XLogP3.52
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
CID 54685390
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
CID 17252009
methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
CID 54738234
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 19114824
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
CID 19114904
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
(E)-N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-3-phenylprop-2-enamide
CID 19114821
3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
CID 2219017
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide (CID 54723746) is 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(O)c3ccccc3oc2=O)cc1Br.
What is the InChIKey of 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide?
The InChIKey is IGKFTGXKDGRQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5/c1-23-13-7-6-9(8-11(13)18)16(21)19-14-15(20)10-4-2-3-5-12(10)24-17(14)22/h2-8,20H,1H3,(H,19,21).
What are the key properties of 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide?
3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide has a molecular weight of 390.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide is sourced from PubChem (CID 54723746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).