3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H14BrNO3 — CID 3496742

IUPAC3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14BrNO3/c18-13-7-5-11(6-8-13)15(9-16(20)21)19-10-12-3-1-2-4-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyCAIVKOWCOVRJGV-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3496742) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3496742
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14BrNO3/c18-13-7-5-11(6-8-13)15(9-16(20)21)19-10-12-3-1-2-4-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyCAIVKOWCOVRJGV-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid 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

N-Phthaloyl-DL-phenylalanine
CID 227754
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
(2R)-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)ethanoic acid
CID 5308032
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
3-(2,4-difluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2768470
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2827750
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2764374
(2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 6934209
3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3565876
3-(4-isopropylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3799865
(S)-2-(1-Oxoisoindolin-2-yl)-2-phenylacetic acid
CID 7023526

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3496742) is 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1ccc(Br)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is CAIVKOWCOVRJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-13-7-5-11(6-8-13)15(9-16(20)21)19-10-12-3-1-2-4-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 360.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3496742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).