2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid

C11H11ClO4 — CID 131265931

IUPAC2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C(Cl)C(C)=O)c1C(=O)O
InChIInChI=1S/C11H11ClO4/c1-6(13)10(12)7-4-3-5-8(16-2)9(7)11(14)15/h3-5,10H,1-2H3,(H,14,15)
InChIKeyFTPFPGVYSBQROA-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.26
Rot. Bonds4

About 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid

2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid (PubChem CID 131265931) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
PubChem CID131265931
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C(Cl)C(C)=O)c1C(=O)O
InChIInChI=1S/C11H11ClO4/c1-6(13)10(12)7-4-3-5-8(16-2)9(7)11(14)15/h3-5,10H,1-2H3,(H,14,15)
InChIKeyFTPFPGVYSBQROA-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.26
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

2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
1-chloro-1-(2-methoxy-6-methylphenyl)propan-2-one
CID 130839901
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
CID 171858557
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid (CID 131265931) is 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid is COc1cccc(C(Cl)C(C)=O)c1C(=O)O.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid?
The InChIKey is FTPFPGVYSBQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-6(13)10(12)7-4-3-5-8(16-2)9(7)11(14)15/h3-5,10H,1-2H3,(H,14,15).
What are the key properties of 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid?
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid is sourced from PubChem (CID 131265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).