2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide

C17H12BrNO5 — CID 54685390

IUPAC2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C17H12BrNO5/c1-23-9-6-7-12(18)11(8-9)16(21)19-14-15(20)10-4-2-3-5-13(10)24-17(14)22/h2-8,20H,1H3,(H,19,21)
InChIKeyOKCBMXXZWXNYKK-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.52
Rot. Bonds3

About 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide

2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide (PubChem CID 54685390) has the molecular formula C17H12BrNO5 and a molecular weight of 390.19 g/mol. Its IUPAC name is 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
PubChem CID54685390
Molecular FormulaC17H12BrNO5
Molecular Weight390.19 g/mol
Exact Mass388.99
IUPAC Name2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C17H12BrNO5/c1-23-9-6-7-12(18)11(8-9)16(21)19-14-15(20)10-4-2-3-5-13(10)24-17(14)22/h2-8,20H,1H3,(H,19,21)
InChIKeyOKCBMXXZWXNYKK-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'}

Analyze 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide 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

3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
CID 54723746
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
2-bromo-N-(2,6-dichlorophenyl)-5-methoxybenzamide
CID 60629817
2-bromo-N-(3-hydroxyphenyl)-5-methoxybenzamide
CID 28739934
3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 54693773
2-bromo-N'-(2-hydroxybenzoyl)-5-methoxybenzohydrazide
CID 7661752
2-bromo-5-methoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 51218207
2-bromo-N-(3-hydroxy-2-methylphenyl)-5-methoxybenzamide
CID 64793819
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromo-5-methoxybenzamide
CID 17496272
methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
CID 54738234
N-(4-hydroxy-2-oxochromen-3-yl)prop-2-enamide
CID 91937747
N-(3-amino-2,6-dimethylphenyl)-2-bromo-5-methoxybenzamide
CID 24703033

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide (CID 54685390) is 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide is COc1ccc(Br)c(C(=O)Nc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide?
The InChIKey is OKCBMXXZWXNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5/c1-23-9-6-7-12(18)11(8-9)16(21)19-14-15(20)10-4-2-3-5-13(10)24-17(14)22/h2-8,20H,1H3,(H,19,21).
What are the key properties of 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide?
2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-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 2-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-5-methoxybenzamide is sourced from PubChem (CID 54685390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).