[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate

C24H20F4O2 — CID 58756043

IUPAC[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C)c(C(F)(F)F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H20F4O2/c1-13-5-7-19(14(2)9-13)17-6-8-20(15(3)10-17)23(29)30-18-11-21(24(26,27)28)16(4)22(25)12-18/h5-12H,1-4H3
InChIKeySQGNKBKKPDXNLS-UHFFFAOYSA-N
MW416.41 g/mol
LogP6.96
Rot. Bonds3

About [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate

[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate (PubChem CID 58756043) has the molecular formula C24H20F4O2 and a molecular weight of 416.41 g/mol. Its IUPAC name is [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
PubChem CID58756043
Molecular FormulaC24H20F4O2
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C)c(C(F)(F)F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C24H20F4O2/c1-13-5-7-19(14(2)9-13)17-6-8-20(15(3)10-17)23(29)30-18-11-21(24(26,27)28)16(4)22(25)12-18/h5-12H,1-4H3
InChIKeySQGNKBKKPDXNLS-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate with MolForge

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Related Compounds

4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
2,4-dimethyl-1-[3-methyl-4-(trifluoromethyl)phenyl]benzene
CID 155129747
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate
CID 58708808
5-[4-(2,4-dimethylphenyl)-2-methylphenyl]-1,3-difluoro-2-methylbenzene
CID 59787642
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
5-(2,4-dimethylphenyl)-2-fluorophenol
CID 53219279
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate?
The IUPAC name of [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate (CID 58756043) is [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate.
What is the SMILES notation for [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate?
The canonical SMILES for [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate is Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C)c(C(F)(F)F)c3)c(C)c2)c(C)c1.
What is the InChIKey of [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate?
The InChIKey is SQGNKBKKPDXNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O2/c1-13-5-7-19(14(2)9-13)17-6-8-20(15(3)10-17)23(29)30-18-11-21(24(26,27)28)16(4)22(25)12-18/h5-12H,1-4H3.
What are the key properties of [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate?
[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate has a molecular weight of 416.41 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate is sourced from PubChem (CID 58756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).