2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid

C12H13ClO5 — CID 135740936

IUPAC2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1ccc(C(=O)C(C)Cl)cc1C(O)C(=O)O
InChIInChI=1S/C12H13ClO5/c1-6(13)10(14)7-3-4-9(18-2)8(5-7)11(15)12(16)17/h3-6,11,15H,1-2H3,(H,16,17)
InChIKeyXFZWEYYCOLMNIB-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.62
Rot. Bonds5

About 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid

2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid (PubChem CID 135740936) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
PubChem CID135740936
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1ccc(C(=O)C(C)Cl)cc1C(O)C(=O)O
InChIInChI=1S/C12H13ClO5/c1-6(13)10(14)7-3-4-9(18-2)8(5-7)11(15)12(16)17/h3-6,11,15H,1-2H3,(H,16,17)
InChIKeyXFZWEYYCOLMNIB-UHFFFAOYSA-N
XLogP1.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117398867
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824518
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-hydroxy-2-(3-methoxy-2-propan-2-yloxyphenyl)acetic acid
CID 117352972
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
2-hydroxy-2-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 117383995
2-[4-(difluoromethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409616

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid (CID 135740936) is 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid is COc1ccc(C(=O)C(C)Cl)cc1C(O)C(=O)O.
What is the InChIKey of 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is XFZWEYYCOLMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-6(13)10(14)7-3-4-9(18-2)8(5-7)11(15)12(16)17/h3-6,11,15H,1-2H3,(H,16,17).
What are the key properties of 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 272.68 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).