5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid

C13H17ClO4 — CID 113438799

IUPAC5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
SMILESCCC(C)COc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO4/c1-4-8(2)7-18-12-10(13(15)16)5-9(14)6-11(12)17-3/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyWXQRJFQLWNFINK-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.47
Rot. Bonds6

About 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid

5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid (PubChem CID 113438799) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
PubChem CID113438799
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
SMILESCCC(C)COc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO4/c1-4-8(2)7-18-12-10(13(15)16)5-9(14)6-11(12)17-3/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyWXQRJFQLWNFINK-UHFFFAOYSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
5-chloro-3-methoxy-2-(1,2-oxazol-5-ylmethoxy)benzoic acid
CID 104665658
2-[(2-bromophenyl)methoxy]-5-chloro-3-methoxybenzoic acid
CID 104665659
3-(2-methylbutoxy)naphthalene-2-carboxylic acid
CID 62104724
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid?
The IUPAC name of 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid (CID 113438799) is 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid.
What is the SMILES notation for 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid?
The canonical SMILES for 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid is CCC(C)COc1c(OC)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid?
The InChIKey is WXQRJFQLWNFINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-4-8(2)7-18-12-10(13(15)16)5-9(14)6-11(12)17-3/h5-6,8H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid?
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid is sourced from PubChem (CID 113438799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).