3-(3-chloropropanoyl)-4-methoxybenzoic acid

C11H11ClO4 — CID 82052284

IUPAC3-(3-chloropropanoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C11H11ClO4/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyMWRZFWMWHZKDSS-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.20
Rot. Bonds5

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

3-(3-chloropropanoyl)-4-methoxybenzoic acid (PubChem CID 82052284) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(3-chloropropanoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3-chloropropanoyl)-4-methoxybenzoic acid
PubChem CID82052284
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-(3-chloropropanoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C11H11ClO4/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyMWRZFWMWHZKDSS-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
3,4-dimethoxybenzoic acid;methanol
CID 144580050
5-(3-carboxybenzoyl)-2-methoxybenzoic acid
CID 71390290
1-(4-bromo-3-methoxyphenyl)-3-chloropropan-1-one
CID 118830209
3-(dipropylcarbamoyl)-4-methoxybenzoic acid
CID 129054402
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(3-chloropropanoyl)-4-methoxybenzoic acid (CID 82052284) is 3-(3-chloropropanoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(3-chloropropanoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(3-chloropropanoyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1C(=O)CCCl.
What is the InChIKey of 3-(3-chloropropanoyl)-4-methoxybenzoic acid?
The InChIKey is MWRZFWMWHZKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-16-10-3-2-7(11(14)15)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloropropanoyl)-4-methoxybenzoic acid?
3-(3-chloropropanoyl)-4-methoxybenzoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 82052284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).