N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide

C24H18BrNO4 — CID 2200526

IUPACN-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc12
InChIInChI=1S/C24H18BrNO4/c1-29-20-14-18(25)12-17-13-19(24(28)30-22(17)20)23(27)26-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,26,27)
InChIKeyNIRYQBWUYVBIRF-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.08
Rot. Bonds5

About N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide

N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 2200526) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID2200526
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC NameN-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc12
InChIInChI=1S/C24H18BrNO4/c1-29-20-14-18(25)12-17-13-19(24(28)30-22(17)20)23(27)26-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,26,27)
InChIKeyNIRYQBWUYVBIRF-UHFFFAOYSA-N
XLogP5.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
6-bromo-8-methoxy-2-oxo-N-(2-phenoxyphenyl)chromene-3-carboxamide
CID 1045606
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
2,5-dimethoxy-N-[(S)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 9118748
6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 1111870
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 1045615
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 10712897

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide (CID 2200526) is N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide is COc1cc(Br)cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc12.
What is the InChIKey of N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is NIRYQBWUYVBIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-29-20-14-18(25)12-17-13-19(24(28)30-22(17)20)23(27)26-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,26,27).
What are the key properties of N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide?
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 464.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2200526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).