4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid

C16H14F2O3 — CID 79880846

IUPAC4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
SMILESCc1ccc(COc2c(F)cc(C(=O)O)cc2F)cc1C
InChIInChI=1S/C16H14F2O3/c1-9-3-4-11(5-10(9)2)8-21-15-13(17)6-12(16(19)20)7-14(15)18/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyWYAKVVNYLJCVRJ-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.86
Rot. Bonds4

About 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid

4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid (PubChem CID 79880846) has the molecular formula C16H14F2O3 and a molecular weight of 292.28 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
PubChem CID79880846
Molecular FormulaC16H14F2O3
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
SMILESCc1ccc(COc2c(F)cc(C(=O)O)cc2F)cc1C
InChIInChI=1S/C16H14F2O3/c1-9-3-4-11(5-10(9)2)8-21-15-13(17)6-12(16(19)20)7-14(15)18/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyWYAKVVNYLJCVRJ-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
[4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorophenyl]methanol
CID 79888635
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
3,5-dichloro-2-[(3,4-dimethylphenyl)methoxy]benzoic acid
CID 63529202
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3,5-dibromo-4-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107881642
3,5-difluoro-4-(furan-2-ylmethoxy)benzoic acid
CID 63183787
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid (CID 79880846) is 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid is Cc1ccc(COc2c(F)cc(C(=O)O)cc2F)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid?
The InChIKey is WYAKVVNYLJCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3/c1-9-3-4-11(5-10(9)2)8-21-15-13(17)6-12(16(19)20)7-14(15)18/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid?
4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid has a molecular weight of 292.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79880846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).