4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid

C17H16BrNO3 — CID 2865373

IUPAC4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,19,22)(H,20,21)
InChIKeyMOKRHEYDUQGCHH-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.72
Rot. Bonds6

About 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid

4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid (PubChem CID 2865373) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid
PubChem CID2865373
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,19,22)(H,20,21)
InChIKeyMOKRHEYDUQGCHH-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-{[(3-Bromophenyl)methyl]amino}phenyl)propanoic acid
CID 24825492
2-[(2-Bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2834848
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
2-[(4-Biphenylylamino)carbonyl]cyclohexanecarboxylic acid
CID 2883992
4-Anilino-2-benzyl-4-oxobutanoic acid
CID 4521468
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-bromophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 2868636
4'-Bromohexahydrophthalanilic acid
CID 306178
2-[(4-Ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856357
2-[1-[2-(4-Bromoanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4047712
2-[(3-bromophenyl)carbamoyl]cyclohexane-1-carboxylic Acid
CID 5019976
2,5-Diphenyl-6-(4-toluidinocarbonyl)-3-cyclohexene-1-carboxylic acid
CID 5070403
2-(4''-Bromo-3-fluoro-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 44369844

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid (CID 2865373) is 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid is O=C(O)CC(Cc1ccc(Br)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The InChIKey is MOKRHEYDUQGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-14-8-6-12(7-9-14)10-13(11-16(20)21)17(22)19-15-4-2-1-3-5-15/h1-9,13H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid has a molecular weight of 362.22 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-[(4-bromophenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 2865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).