1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid

C14H17ClO4 — CID 117458250

IUPAC1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCCc1cc(OC)c(O)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C14H17ClO4/c1-3-8-7-9(19-2)12(16)10(11(8)15)14(13(17)18)5-4-6-14/h7,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKRBMTRHRVGUOJD-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.12
Rot. Bonds4

About 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117458250) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117458250
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCCc1cc(OC)c(O)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C14H17ClO4/c1-3-8-7-9(19-2)12(16)10(11(8)15)14(13(17)18)5-4-6-14/h7,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyKRBMTRHRVGUOJD-UHFFFAOYSA-N
XLogP3.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminocyclobutyl)-3-chloro-4-ethyl-6-methoxyphenol
CID 117392420
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425
2-[1-(aminomethyl)cyclopropyl]-3-chloro-4-ethyl-6-methoxyphenol
CID 117392546
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
CID 117442709
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(4-hydroxy-2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344763
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
1-(2-chloro-4,6-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458267

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117458250) is 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid is CCc1cc(OC)c(O)c(C2(C(=O)O)CCC2)c1Cl.
What is the InChIKey of 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is KRBMTRHRVGUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-8-7-9(19-2)12(16)10(11(8)15)14(13(17)18)5-4-6-14/h7,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 284.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-ethyl-6-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117458250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).