2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid

C11H13ClO3 — CID 82288310

IUPAC2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
SMILESCCOc1ccc(C(Cl)C(=O)O)cc1C
InChIInChI=1S/C11H13ClO3/c1-3-15-9-5-4-8(6-7(9)2)10(12)11(13)14/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyYOEKPOCFNBTMJS-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.76
Rot. Bonds4

About 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid

2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid (PubChem CID 82288310) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
PubChem CID82288310
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
SMILESCCOc1ccc(C(Cl)C(=O)O)cc1C
InChIInChI=1S/C11H13ClO3/c1-3-15-9-5-4-8(6-7(9)2)10(12)11(13)14/h4-6,10H,3H2,1-2H3,(H,13,14)
InChIKeyYOEKPOCFNBTMJS-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

2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116945196
3-(3-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83955946
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethoxy-3-methylphenyl)propanoic acid
CID 83954170
1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
CID 116942528
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid?
The IUPAC name of 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid (CID 82288310) is 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid is CCOc1ccc(C(Cl)C(=O)O)cc1C.
What is the InChIKey of 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid?
The InChIKey is YOEKPOCFNBTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-3-15-9-5-4-8(6-7(9)2)10(12)11(13)14/h4-6,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid?
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic 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 2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid is sourced from PubChem (CID 82288310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).