3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid

C11H13ClO3 — CID 82366778

IUPAC3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1ccc(C)cc1C(Cl)CC(=O)O
InChIInChI=1S/C11H13ClO3/c1-7-3-4-10(15-2)8(5-7)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyFJRKGTVVZZSJQK-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid

3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid (PubChem CID 82366778) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
PubChem CID82366778
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1ccc(C)cc1C(Cl)CC(=O)O
InChIInChI=1S/C11H13ClO3/c1-7-3-4-10(15-2)8(5-7)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14)
InChIKeyFJRKGTVVZZSJQK-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.76
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-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896852
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 43697668
3-hydroxy-4-(2-methoxy-5-methylphenyl)butanoic acid
CID 82080605
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
2-(2-methoxy-5-methylphenyl)pentan-3-one
CID 79308264

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid (CID 82366778) is 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid is COc1ccc(C)cc1C(Cl)CC(=O)O.
What is the InChIKey of 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid?
The InChIKey is FJRKGTVVZZSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-3-4-10(15-2)8(5-7)9(12)6-11(13)14/h3-5,9H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid?
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 82366778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).