2-chloro-2-(4-propoxyphenyl)acetic acid

C11H13ClO3 — CID 82288302

IUPAC2-chloro-2-(4-propoxyphenyl)acetic acid
SMILESCCCOc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C11H13ClO3/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeySFYDUNFFUDRQRS-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.84
Rot. Bonds5

About 2-chloro-2-(4-propoxyphenyl)acetic acid

2-chloro-2-(4-propoxyphenyl)acetic acid (PubChem CID 82288302) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-chloro-2-(4-propoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-propoxyphenyl)acetic acid
PubChem CID82288302
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name2-chloro-2-(4-propoxyphenyl)acetic acid
SMILESCCCOc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C11H13ClO3/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeySFYDUNFFUDRQRS-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.84
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-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 112512422
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 62496445
2-chloro-N-cyclopentyl-2-(4-propoxyphenyl)acetamide
CID 62496113
2-chloro-N-cyclohexyl-2-(4-propoxyphenyl)acetamide
CID 62496114
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-propoxyphenyl)acetic acid?
The IUPAC name of 2-chloro-2-(4-propoxyphenyl)acetic acid (CID 82288302) is 2-chloro-2-(4-propoxyphenyl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-propoxyphenyl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-propoxyphenyl)acetic acid is CCCOc1ccc(C(Cl)C(=O)O)cc1.
What is the InChIKey of 2-chloro-2-(4-propoxyphenyl)acetic acid?
The InChIKey is SFYDUNFFUDRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-chloro-2-(4-propoxyphenyl)acetic acid?
2-chloro-2-(4-propoxyphenyl)acetic acid has a molecular weight of 228.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-propoxyphenyl)acetic acid is sourced from PubChem (CID 82288302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).