4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid

C14H19ClO3 — CID 117430020

IUPAC4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(Cl)c1C(C)C
InChIInChI=1S/C14H19ClO3/c1-9(2)14-11(15)7-10(8-12(14)18-3)5-4-6-13(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyKZLKQUZQMHMUHU-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.88
Rot. Bonds6

About 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid

4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid (PubChem CID 117430020) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
PubChem CID117430020
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(Cl)c1C(C)C
InChIInChI=1S/C14H19ClO3/c1-9(2)14-11(15)7-10(8-12(14)18-3)5-4-6-13(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyKZLKQUZQMHMUHU-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
4-(5-chloro-6-methoxy-3-pyridinyl)butanoic acid
CID 83893919
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
CID 117400546
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid (CID 117430020) is 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid is COc1cc(CCCC(=O)O)cc(Cl)c1C(C)C.
What is the InChIKey of 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid?
The InChIKey is KZLKQUZQMHMUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9(2)14-11(15)7-10(8-12(14)18-3)5-4-6-13(16)17/h7-9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid?
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 117430020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).