[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate

C23H16F6O3 — CID 58708808

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate
SMILESCc1cc(C)c(-c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C23H16F6O3/c1-11-6-13(3)20(17(24)7-11)14-4-5-16(12(2)8-14)22(30)31-15-9-18(25)21(19(26)10-15)32-23(27,28)29/h4-10H,1-3H3
InChIKeyBVDXAXZASDQNSO-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.81
Rot. Bonds4

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate (PubChem CID 58708808) has the molecular formula C23H16F6O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate
PubChem CID58708808
Molecular FormulaC23H16F6O3
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate
SMILESCc1cc(C)c(-c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(C)c2)c(F)c1
InChIInChI=1S/C23H16F6O3/c1-11-6-13(3)20(17(24)7-11)14-4-5-16(12(2)8-14)22(30)31-15-9-18(25)21(19(26)10-15)32-23(27,28)29/h4-10H,1-3H3
InChIKeyBVDXAXZASDQNSO-UHFFFAOYSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.81
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

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-methylphenyl]-1,3,5-trimethylbenzene
CID 58708802
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
CID 162555124
[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
CID 58756043
4-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882157
2-chloro-5-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882164
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
CID 162555892
2-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681041
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate (CID 58708808) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate is Cc1cc(C)c(-c2ccc(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(C)c2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate?
The InChIKey is BVDXAXZASDQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6O3/c1-11-6-13(3)20(17(24)7-11)14-4-5-16(12(2)8-14)22(30)31-15-9-18(25)21(19(26)10-15)32-23(27,28)29/h4-10H,1-3H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate has a molecular weight of 454.37 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate is sourced from PubChem (CID 58708808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).