3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide

C18H14BrNO3 — CID 1234118

IUPAC3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO3/c1-10-7-17(21)23-16-6-11(2)15(9-14(10)16)20-18(22)12-4-3-5-13(19)8-12/h3-9H,1-2H3,(H,20,22)
InChIKeyHQCPXFZOGUNKMW-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.42
Rot. Bonds2

About 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide

3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide (PubChem CID 1234118) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
PubChem CID1234118
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO3/c1-10-7-17(21)23-16-6-11(2)15(9-14(10)16)20-18(22)12-4-3-5-13(19)8-12/h3-9H,1-2H3,(H,20,22)
InChIKeyHQCPXFZOGUNKMW-UHFFFAOYSA-N
XLogP4.42
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethyl-2-oxochromen-6-yl)-1H-pyrrole-2-carboxamide
CID 50969470
3-bromo-N-(6-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 110867241
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4586964
N-(4,7-dimethyl-2-oxochromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 50951029
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
CID 1048662
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719
3-bromo-N-(3-hydroxy-2-methylphenyl)benzamide
CID 64793442
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzamide
CID 104814581
3-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66477560
2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
CID 12906975
N-(4,7-dimethyl-2-oxochromen-6-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 50965624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide?
The IUPAC name of 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide (CID 1234118) is 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide?
The canonical SMILES for 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide is Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide?
The InChIKey is HQCPXFZOGUNKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-10-7-17(21)23-16-6-11(2)15(9-14(10)16)20-18(22)12-4-3-5-13(19)8-12/h3-9H,1-2H3,(H,20,22).
What are the key properties of 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide?
3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide has a molecular weight of 372.22 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,7-dimethyl-2-oxochromen-6-yl)benzamide is sourced from PubChem (CID 1234118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).