1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid

C12H13ClO4 — CID 117394985

IUPAC1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(O)c(C2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C12H13ClO4/c1-17-10-6-9(14)7(5-8(10)13)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyMEUUCYVSBYFAFL-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.56
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117394985) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117394985
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(O)c(C2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C12H13ClO4/c1-17-10-6-9(14)7(5-8(10)13)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyMEUUCYVSBYFAFL-UHFFFAOYSA-N
XLogP2.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117446135
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117495558

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117394985) is 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(O)c(C2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is MEUUCYVSBYFAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-17-10-6-9(14)7(5-8(10)13)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117394985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).