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

C17H14ClNO3 — CID 3849150

IUPAC3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1Cl)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyAZQHEZREKZAMPQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.51
Rot. Bonds4

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

3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3849150) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3849150
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1Cl)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)
InChIKeyAZQHEZREKZAMPQ-UHFFFAOYSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2,3-dichlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7062338
(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 40562900
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707797
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 1485225
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
N-(3-chloro-2-methylphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278332
3-(2-chlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526362
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)butanedioic acid
CID 83084304
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3849150) is 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1ccccc1Cl)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is AZQHEZREKZAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3849150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).