3-(3-chloropropanoyl)-4-methylbenzoic acid

C11H11ClO3 — CID 82052204

IUPAC3-(3-chloropropanoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C11H11ClO3/c1-7-2-3-8(11(14)15)6-9(7)10(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyNLUHGNMVJLCZSO-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.50
Rot. Bonds4

About 3-(3-chloropropanoyl)-4-methylbenzoic acid

3-(3-chloropropanoyl)-4-methylbenzoic acid (PubChem CID 82052204) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(3-chloropropanoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-chloropropanoyl)-4-methylbenzoic acid
PubChem CID82052204
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-(3-chloropropanoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C11H11ClO3/c1-7-2-3-8(11(14)15)6-9(7)10(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyNLUHGNMVJLCZSO-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloropropanoyl)-4-methoxybenzoic acid
CID 82052284
4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
CID 91619444
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoyl)-4-methylbenzoic acid?
The IUPAC name of 3-(3-chloropropanoyl)-4-methylbenzoic acid (CID 82052204) is 3-(3-chloropropanoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-chloropropanoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-chloropropanoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(=O)CCCl.
What is the InChIKey of 3-(3-chloropropanoyl)-4-methylbenzoic acid?
The InChIKey is NLUHGNMVJLCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7-2-3-8(11(14)15)6-9(7)10(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloropropanoyl)-4-methylbenzoic acid?
3-(3-chloropropanoyl)-4-methylbenzoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoyl)-4-methylbenzoic acid is sourced from PubChem (CID 82052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).