3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid

C18H14ClNO4 — CID 13100844

IUPAC3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO4/c19-13-7-5-11(6-8-13)12(9-16(21)22)10-20-17(23)14-3-1-2-4-15(14)18(20)24/h1-8,12H,9-10H2,(H,21,22)
InChIKeyLMBUTGZRXXZEOZ-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.19
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid

3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 13100844) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID13100844
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO4/c19-13-7-5-11(6-8-13)12(9-16(21)22)10-20-17(23)14-3-1-2-4-15(14)18(20)24/h1-8,12H,9-10H2,(H,21,22)
InChIKeyLMBUTGZRXXZEOZ-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
3-(4-chlorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3790017
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2827750
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 9892876
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-3-hydroxyisoindolinone
CID 51349563
3-(4-Chlorophenyl)-3-hydroxy-2-phenethylisoindolin-1-one
CID 51349836

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 13100844) is 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)CC(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is LMBUTGZRXXZEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c19-13-7-5-11(6-8-13)12(9-16(21)22)10-20-17(23)14-3-1-2-4-15(14)18(20)24/h1-8,12H,9-10H2,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 343.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 13100844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).