1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid

C13H15ClO3 — CID 117389837

IUPAC1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCc1c(Cl)cc(C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C13H15ClO3/c1-3-9-10(14)6-8(7-11(9)17-2)13(4-5-13)12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeySTQNNTONFPYASD-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.03
Rot. Bonds4

About 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid

1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117389837) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117389837
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCCc1c(Cl)cc(C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C13H15ClO3/c1-3-9-10(14)6-8(7-11(9)17-2)13(4-5-13)12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeySTQNNTONFPYASD-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropan-1-ol
CID 117326102
1-(4-chloro-3-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363594
1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclohexan-1-amine
CID 117423312
1-(5-chloro-2-ethyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117454527
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425
1-(3-chloro-5-ethyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117389834
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid
CID 117373202
1-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117424245
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid (CID 117389837) is 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid is CCc1c(Cl)cc(C2(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is STQNNTONFPYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-9-10(14)6-8(7-11(9)17-2)13(4-5-13)12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid?
1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 254.71 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethyl-5-methoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117389837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).