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

C16H19ClO4 — CID 117495558

IUPAC1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C(=O)O)CCC2)cc1OC1CCC1
InChIInChI=1S/C16H19ClO4/c1-20-13-9-12(17)11(16(15(18)19)6-3-7-16)8-14(13)21-10-4-2-5-10/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyTUYDTXYYZDJIQC-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.79
Rot. Bonds5

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

1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117495558) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117495558
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C(=O)O)CCC2)cc1OC1CCC1
InChIInChI=1S/C16H19ClO4/c1-20-13-9-12(17)11(16(15(18)19)6-3-7-16)8-14(13)21-10-4-2-5-10/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyTUYDTXYYZDJIQC-UHFFFAOYSA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117478084
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
1-(5-chloro-2-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394985
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117495558) is 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(Cl)c(C2(C(=O)O)CCC2)cc1OC1CCC1.
What is the InChIKey of 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is TUYDTXYYZDJIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-20-13-9-12(17)11(16(15(18)19)6-3-7-16)8-14(13)21-10-4-2-5-10/h8-10H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117495558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).