[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate

C25H22BrNO4 — CID 1216981

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1C
InChIInChI=1S/C25H22BrNO4/c1-15-4-6-19(12-17(15)3)23(28)14-31-25(30)18-8-10-21(11-9-18)27-24(29)20-7-5-16(2)22(26)13-20/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyZQSVMLGILWBRDW-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.67
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate (PubChem CID 1216981) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate
PubChem CID1216981
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1C
InChIInChI=1S/C25H22BrNO4/c1-15-4-6-19(12-17(15)3)23(28)14-31-25(30)18-8-10-21(11-9-18)27-24(29)20-7-5-16(2)22(26)13-20/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyZQSVMLGILWBRDW-UHFFFAOYSA-N
XLogP5.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate (CID 1216981) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate?
The InChIKey is ZQSVMLGILWBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO4/c1-15-4-6-19(12-17(15)3)23(28)14-31-25(30)18-8-10-21(11-9-18)27-24(29)20-7-5-16(2)22(26)13-20/h4-13H,14H2,1-3H3,(H,27,29).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate has a molecular weight of 480.36 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3-bromo-4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 1216981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).