4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid

C13H17ClO3 — CID 117395261

IUPAC4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
SMILESCCc1cc(OC)c(Cl)cc1CCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-9-8-12(17-2)11(14)7-10(9)5-4-6-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyNPFFBGCOCVQKEM-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.32
Rot. Bonds6

About 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid

4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid (PubChem CID 117395261) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
PubChem CID117395261
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
SMILESCCc1cc(OC)c(Cl)cc1CCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-9-8-12(17-2)11(14)7-10(9)5-4-6-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyNPFFBGCOCVQKEM-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-ethyl-4-methoxyphenyl)ethanol
CID 117306101
(5-chloro-2-ethyl-4-methoxyphenyl)methanol
CID 84669748
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
CID 117358488
4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
CID 117421697
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
3-[5-chloro-4-methoxy-2-(methoxymethyl)phenyl]propan-1-ol
CID 117363855

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid (CID 117395261) is 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid is CCc1cc(OC)c(Cl)cc1CCCC(=O)O.
What is the InChIKey of 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid?
The InChIKey is NPFFBGCOCVQKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-9-8-12(17-2)11(14)7-10(9)5-4-6-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid?
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117395261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).