(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate

C21H14F4O2 — CID 58471578

IUPAC(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15/h3-10H,1-2H3
InChIKeyGMLQRADAJGIFIL-UHFFFAOYSA-N
MW374.33 g/mol
LogP5.75
Rot. Bonds3

About (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate

(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate (PubChem CID 58471578) has the molecular formula C21H14F4O2 and a molecular weight of 374.33 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
PubChem CID58471578
Molecular FormulaC21H14F4O2
Molecular Weight374.33 g/mol
Exact Mass374.09
IUPAC Name(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15/h3-10H,1-2H3
InChIKeyGMLQRADAJGIFIL-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.33
LogP ≤ 55.75
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

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
CID 162555124
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698598
CID 20632264
CID 20632264
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
CID 59246888
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
CID 162555892
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate?
The IUPAC name of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate (CID 58471578) is (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate?
The canonical SMILES for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate is Cc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C)c(F)c3)c(F)c2)cc1.
What is the InChIKey of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate?
The InChIKey is GMLQRADAJGIFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-18(24)20(19(25)8-14)21(26)27-15-9-16(22)12(2)17(23)10-15/h3-10H,1-2H3.
What are the key properties of (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate?
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate has a molecular weight of 374.33 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate is sourced from PubChem (CID 58471578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).