1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid

C12H13ClO4 — CID 117394988

IUPAC1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(Cl)ccc(C2(C(=O)O)CCC2)c1O
InChIInChI=1S/C12H13ClO4/c1-17-10-8(13)4-3-7(9(10)14)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyNABXXJLHJAMNMV-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.56
Rot. Bonds3

About 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117394988) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117394988
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(Cl)ccc(C2(C(=O)O)CCC2)c1O
InChIInChI=1S/C12H13ClO4/c1-17-10-8(13)4-3-7(9(10)14)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyNABXXJLHJAMNMV-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-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394900
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117394988) is 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1c(Cl)ccc(C2(C(=O)O)CCC2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is NABXXJLHJAMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-17-10-8(13)4-3-7(9(10)14)12(11(15)16)5-2-6-12/h3-4,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(4-chloro-2-hydroxy-3-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-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).