5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid

C16H14F2O4 — CID 69110325

IUPAC5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid
SMILESCOc1cc(-c2cc(C)c(OC)c(C(=O)O)c2)cc(F)c1F
InChIInChI=1S/C16H14F2O4/c1-8-4-9(5-11(16(19)20)15(8)22-3)10-6-12(17)14(18)13(7-10)21-2/h4-7H,1-3H3,(H,19,20)
InChIKeyRFEKIIGYJZARQX-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.66
Rot. Bonds4

About 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid

5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid (PubChem CID 69110325) has the molecular formula C16H14F2O4 and a molecular weight of 308.28 g/mol. Its IUPAC name is 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid
PubChem CID69110325
Molecular FormulaC16H14F2O4
Molecular Weight308.28 g/mol
Exact Mass308.09
IUPAC Name5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid
SMILESCOc1cc(-c2cc(C)c(OC)c(C(=O)O)c2)cc(F)c1F
InChIInChI=1S/C16H14F2O4/c1-8-4-9(5-11(16(19)20)15(8)22-3)10-6-12(17)14(18)13(7-10)21-2/h4-7H,1-3H3,(H,19,20)
InChIKeyRFEKIIGYJZARQX-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
CID 82107051
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
5-(2-fluoro-4-hydroxyphenyl)-2,3-dimethoxybenzoic acid
CID 82107186
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
2-methoxy-3-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226287
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
5-fluoro-2-(4-methoxy-3,5-dimethylphenyl)benzoic acid
CID 83067813
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
5-fluoro-4-hydroxy-2-methoxy-3-methylbenzoic acid
CID 19691011
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid (CID 69110325) is 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid is COc1cc(-c2cc(C)c(OC)c(C(=O)O)c2)cc(F)c1F.
What is the InChIKey of 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid?
The InChIKey is RFEKIIGYJZARQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4/c1-8-4-9(5-11(16(19)20)15(8)22-3)10-6-12(17)14(18)13(7-10)21-2/h4-7H,1-3H3,(H,19,20).
What are the key properties of 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid?
5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid has a molecular weight of 308.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluoro-5-methoxyphenyl)-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 69110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).