(4-methylphenyl) 3,4-difluoro-5-methylbenzoate

C15H12F2O2 — CID 89257657

IUPAC(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
SMILESCc1ccc(OC(=O)c2cc(C)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12F2O2/c1-9-3-5-12(6-4-9)19-15(18)11-7-10(2)14(17)13(16)8-11/h3-8H,1-2H3
InChIKeyKWFZROGJAZCMBX-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.80
Rot. Bonds2

About (4-methylphenyl) 3,4-difluoro-5-methylbenzoate

(4-methylphenyl) 3,4-difluoro-5-methylbenzoate (PubChem CID 89257657) has the molecular formula C15H12F2O2 and a molecular weight of 262.25 g/mol. Its IUPAC name is (4-methylphenyl) 3,4-difluoro-5-methylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
PubChem CID89257657
Molecular FormulaC15H12F2O2
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
SMILESCc1ccc(OC(=O)c2cc(C)c(F)c(F)c2)cc1
InChIInChI=1S/C15H12F2O2/c1-9-3-5-12(6-4-9)19-15(18)11-7-10(2)14(17)13(16)8-11/h3-8H,1-2H3
InChIKeyKWFZROGJAZCMBX-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(4-iodophenyl) 3,4,5-trifluorobenzoate
CID 53433266
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
CID 58912231
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3,4-difluoro-5-methylbenzoate?
The IUPAC name of (4-methylphenyl) 3,4-difluoro-5-methylbenzoate (CID 89257657) is (4-methylphenyl) 3,4-difluoro-5-methylbenzoate.
What is the SMILES notation for (4-methylphenyl) 3,4-difluoro-5-methylbenzoate?
The canonical SMILES for (4-methylphenyl) 3,4-difluoro-5-methylbenzoate is Cc1ccc(OC(=O)c2cc(C)c(F)c(F)c2)cc1.
What is the InChIKey of (4-methylphenyl) 3,4-difluoro-5-methylbenzoate?
The InChIKey is KWFZROGJAZCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2/c1-9-3-5-12(6-4-9)19-15(18)11-7-10(2)14(17)13(16)8-11/h3-8H,1-2H3.
What are the key properties of (4-methylphenyl) 3,4-difluoro-5-methylbenzoate?
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate has a molecular weight of 262.25 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3,4-difluoro-5-methylbenzoate is sourced from PubChem (CID 89257657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).