(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate

C15H12F2O3 — CID 91722355

IUPAC(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
SMILESCOc1ccc(OC(=O)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C15H12F2O3/c1-9-3-8-12(16)13(14(9)17)15(18)20-11-6-4-10(19-2)5-7-11/h3-8H,1-2H3
InChIKeyUNVDFUZGQSCMBI-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.50
Rot. Bonds3

About (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate

(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate (PubChem CID 91722355) has the molecular formula C15H12F2O3 and a molecular weight of 278.25 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
PubChem CID91722355
Molecular FormulaC15H12F2O3
Molecular Weight278.25 g/mol
Exact Mass278.08
IUPAC Name(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
SMILESCOc1ccc(OC(=O)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C15H12F2O3/c1-9-3-8-12(16)13(14(9)17)15(18)20-11-6-4-10(19-2)5-7-11/h3-8H,1-2H3
InChIKeyUNVDFUZGQSCMBI-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
CID 44537804
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
CID 118592858
(2,6-difluoro-3-methylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 83044009
(2-propylphenyl) 2,6-difluoro-3-methylbenzoate
CID 91722167
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 115794368
(2,6-difluoro-3-methylphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115794384
6-fluoro-2-methoxy-3-methylbenzoic acid
CID 84659421
1-(6-fluoro-2-methoxy-3-methylphenyl)ethanone
CID 84658393

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate?
The IUPAC name of (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate (CID 91722355) is (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate is COc1ccc(OC(=O)c2c(F)ccc(C)c2F)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate?
The InChIKey is UNVDFUZGQSCMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3/c1-9-3-8-12(16)13(14(9)17)15(18)20-11-6-4-10(19-2)5-7-11/h3-8H,1-2H3.
What are the key properties of (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate?
(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate has a molecular weight of 278.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 91722355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).