4-(3-chlorophenyl)-2-ethylbutanoic acid

C24H30Cl2O4 — CID 158851266

IUPAC4-(3-chlorophenyl)-2-ethylbutanoic acid
SMILESCCC(CCc1cccc(Cl)c1)C(=O)O.CCC(CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/2C12H15ClO2/c2*1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h2*3-5,8,10H,2,6-7H2,1H3,(H,14,15)
InChIKeyIZMBIJBMXRKOLM-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.77
Rot. Bonds10

About 4-(3-chlorophenyl)-2-ethylbutanoic acid

4-(3-chlorophenyl)-2-ethylbutanoic acid (PubChem CID 158851266) has the molecular formula C24H30Cl2O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-ethylbutanoic acid
PubChem CID158851266
Molecular FormulaC24H30Cl2O4
Molecular Weight453.41 g/mol
Exact Mass452.15
IUPAC Name4-(3-chlorophenyl)-2-ethylbutanoic acid
SMILESCCC(CCc1cccc(Cl)c1)C(=O)O.CCC(CCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/2C12H15ClO2/c2*1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h2*3-5,8,10H,2,6-7H2,1H3,(H,14,15)
InChIKeyIZMBIJBMXRKOLM-UHFFFAOYSA-N
XLogP6.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
CID 70549431
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-ethylbutanoic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-ethylbutanoic acid (CID 158851266) is 4-(3-chlorophenyl)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-ethylbutanoic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-ethylbutanoic acid is CCC(CCc1cccc(Cl)c1)C(=O)O.CCC(CCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-2-ethylbutanoic acid?
The InChIKey is IZMBIJBMXRKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15ClO2/c2*1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h2*3-5,8,10H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(3-chlorophenyl)-2-ethylbutanoic acid?
4-(3-chlorophenyl)-2-ethylbutanoic acid has a molecular weight of 453.41 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-ethylbutanoic acid is sourced from PubChem (CID 158851266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).