2-(2-chlorophenyl)butanoate

C10H10ClO2- — CID 22456439

IUPAC2-(2-chlorophenyl)butanoate
SMILESCCC(C(=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H11ClO2/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-7H,2H2,1H3,(H,12,13)/p-1
InChIKeyHXXSYUKBUWEHOV-UHFFFAOYSA-M
MW197.64 g/mol
LogP1.58
Rot. Bonds3

About 2-(2-chlorophenyl)butanoate

2-(2-chlorophenyl)butanoate (PubChem CID 22456439) has the molecular formula C10H10ClO2- and a molecular weight of 197.64 g/mol. Its IUPAC name is 2-(2-chlorophenyl)butanoate.

Molecular Properties

Compound Name2-(2-chlorophenyl)butanoate
PubChem CID22456439
Molecular FormulaC10H10ClO2-
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC Name2-(2-chlorophenyl)butanoate
SMILESCCC(C(=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H11ClO2/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-7H,2H2,1H3,(H,12,13)/p-1
InChIKeyHXXSYUKBUWEHOV-UHFFFAOYSA-M
XLogP1.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
CID 23672276
(2R)-2-(2-chlorophenyl)-2-hydroxyacetate
CID 6922876
2-[(1S)-1-carboxylatopropyl]benzoate
CID 7052967
sodium (2R)-2-(2-chlorophenyl)-2-hydroxyacetate
CID 141394599
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
carbamic acid;3-(2-chlorophenyl)hexan-2-one
CID 145375044
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
methyl 2-(2-chlorophenyl)-3-methoxypropanoate
CID 117244467
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)butanoate?
The IUPAC name of 2-(2-chlorophenyl)butanoate (CID 22456439) is 2-(2-chlorophenyl)butanoate.
What is the SMILES notation for 2-(2-chlorophenyl)butanoate?
The canonical SMILES for 2-(2-chlorophenyl)butanoate is CCC(C(=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)butanoate?
The InChIKey is HXXSYUKBUWEHOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClO2/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h3-7H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(2-chlorophenyl)butanoate?
2-(2-chlorophenyl)butanoate has a molecular weight of 197.64 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)butanoate is sourced from PubChem (CID 22456439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).