5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid

C13H15ClO4 — CID 113438811

IUPAC5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
SMILESCOc1cc(Cl)cc(C(=O)O)c1OCC1CCC1
InChIInChI=1S/C13H15ClO4/c1-17-11-6-9(14)5-10(13(15)16)12(11)18-7-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyCBCYPTFKRZMASA-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.23
Rot. Bonds5

About 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid

5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid (PubChem CID 113438811) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
PubChem CID113438811
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
SMILESCOc1cc(Cl)cc(C(=O)O)c1OCC1CCC1
InChIInChI=1S/C13H15ClO4/c1-17-11-6-9(14)5-10(13(15)16)12(11)18-7-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyCBCYPTFKRZMASA-UHFFFAOYSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
5-chloro-2-cyclohexyloxy-3-methoxybenzoic acid
CID 113438795
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
[4-(cyclobutylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 65458991

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid?
The IUPAC name of 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid (CID 113438811) is 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid?
The canonical SMILES for 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid is COc1cc(Cl)cc(C(=O)O)c1OCC1CCC1.
What is the InChIKey of 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid?
The InChIKey is CBCYPTFKRZMASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-17-11-6-9(14)5-10(13(15)16)12(11)18-7-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid?
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid has a molecular weight of 270.71 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 113438811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).