4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

C26H20ClNO5 — CID 67604226

IUPAC4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESO=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO5/c27-18-11-9-16(10-12-18)19-5-1-2-6-20(19)23(29)15-17(26(32)33)13-14-28-24(30)21-7-3-4-8-22(21)25(28)31/h1-12,17H,13-15H2,(H,32,33)
InChIKeyNCMPTVWVZFTQTB-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.97
Rot. Bonds8

About 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (PubChem CID 67604226) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
PubChem CID67604226
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESO=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClNO5/c27-18-11-9-16(10-12-18)19-5-1-2-6-20(19)23(29)15-17(26(32)33)13-14-28-24(30)21-7-3-4-8-22(21)25(28)31/h1-12,17H,13-15H2,(H,32,33)
InChIKeyNCMPTVWVZFTQTB-UHFFFAOYSA-N
XLogP4.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3790017
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-Chlorobenzyl)-3-(4-chlorophenyl)-3-hydroxyisoindolinone
CID 51349563
3-(4-Chlorophenyl)-3-hydroxy-2-phenethylisoindolin-1-one
CID 51349836
3-(4-Chlorophenyl)-3-hydroxy-2-benzylisoindolin-1-one
CID 3608080
3-(4-Chlorophenyl)-3-hydroxy-2-propylisoindolin-1-one
CID 51349561
3-(4-Chlorophenyl)-2-(4-fluorobenzyl)-3-hydroxy-2,3-dihydroisoindol-1-one
CID 51349562
3-(4-Chlorophenyl)-3-hydroxy-2-(4-iodobenzyl)-2,3-dihydroisoindol-1-one
CID 51349699
3-(4-Chlorophenyl)-3-hydroxy-2-(4-methylbenzyl)isoindolin-1-one
CID 51349700
2-[(4-Acetylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 51350115
2-(4-Benzoylbenzyl)-3-(4-chlorophenyl)-3-hydroxy-2,3-dihydroisoindol-1-one
CID 51350116

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (CID 67604226) is 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is O=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The InChIKey is NCMPTVWVZFTQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO5/c27-18-11-9-16(10-12-18)19-5-1-2-6-20(19)23(29)15-17(26(32)33)13-14-28-24(30)21-7-3-4-8-22(21)25(28)31/h1-12,17H,13-15H2,(H,32,33).
What are the key properties of 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid has a molecular weight of 461.90 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 67604226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).