5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid

C17H18O4 — CID 82107051

IUPAC5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(C)c(C)c2)cc(C(=O)O)c1OC
InChIInChI=1S/C17H18O4/c1-10-5-6-12(7-11(10)2)13-8-14(17(18)19)16(21-4)15(9-13)20-3/h5-9H,1-4H3,(H,18,19)
InChIKeyZJGCRFHACFWTOE-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.69
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid

5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid (PubChem CID 82107051) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
PubChem CID82107051
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(C)c(C)c2)cc(C(=O)O)c1OC
InChIInChI=1S/C17H18O4/c1-10-5-6-12(7-11(10)2)13-8-14(17(18)19)16(21-4)15(9-13)20-3/h5-9H,1-4H3,(H,18,19)
InChIKeyZJGCRFHACFWTOE-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid
CID 69110325
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
2-cyclopentyloxy-5-(3,4,5-trimethoxyphenyl)benzoic acid
CID 69110406
5-(2,6-dimethoxyphenyl)-2-methylbenzoic acid
CID 116810848
5-(2-fluoro-4-hydroxyphenyl)-2,3-dimethoxybenzoic acid
CID 82107186
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
2-methoxy-3-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226287
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
2-chloro-5-(4-methoxy-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223255
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid (CID 82107051) is 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid is COc1cc(-c2ccc(C)c(C)c2)cc(C(=O)O)c1OC.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid?
The InChIKey is ZJGCRFHACFWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-5-6-12(7-11(10)2)13-8-14(17(18)19)16(21-4)15(9-13)20-3/h5-9H,1-4H3,(H,18,19).
What are the key properties of 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid?
5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 82107051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).