4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid

C18H19ClO4 — CID 134141270

IUPAC4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid
SMILESCCOc1ccc(Cl)c(-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C18H19ClO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21)
InChIKeyBTXCQOPYCPPCNL-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.65
Rot. Bonds8

About 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid

4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid (PubChem CID 134141270) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid
PubChem CID134141270
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid
SMILESCCOc1ccc(Cl)c(-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C18H19ClO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21)
InChIKeyBTXCQOPYCPPCNL-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-m-tolyloxy)-butyric acid
CID 32028
3-{4-[(2''-Chlorobiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 51350404
4-(4-Chloro-2-cyclohexylphenoxy)butanoic acid
CID 43169594
3-[4-[(2-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 82051616
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
4-[4-(5-Ethoxy-2-fluorophenyl)phenoxy]butanoic acid
CID 134133675
4-[4-(3-Phenoxyphenyl)phenoxy]butanoic acid
CID 134134149
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
(3S)-3-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 134140733
4-[4-[3-(4-Methylphenoxy)phenyl]phenoxy]butanoic acid
CID 134143163
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
CID 134146021
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134150245

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid (CID 134141270) is 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid is CCOc1ccc(Cl)c(-c2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid?
The InChIKey is BTXCQOPYCPPCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21).
What are the key properties of 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid?
4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid has a molecular weight of 334.80 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid is sourced from PubChem (CID 134141270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).