[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate

C21H14F4O2 — CID 2470959

IUPAC[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate
SMILESCc1ccc(-c2ccc(OC(=O)c3cc(F)c(F)c(F)c3F)c(C)c2)cc1
InChIInChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-8-17(12(2)9-14)27-21(26)15-10-16(22)19(24)20(25)18(15)23/h3-10H,1-2H3
InChIKeyLRVBFCWIVFIFML-UHFFFAOYSA-N
MW374.33 g/mol
LogP5.75
Rot. Bonds3

About [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate

[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate (PubChem CID 2470959) has the molecular formula C21H14F4O2 and a molecular weight of 374.33 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate
PubChem CID2470959
Molecular FormulaC21H14F4O2
Molecular Weight374.33 g/mol
Exact Mass374.09
IUPAC Name[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate
SMILESCc1ccc(-c2ccc(OC(=O)c3cc(F)c(F)c(F)c3F)c(C)c2)cc1
InChIInChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-8-17(12(2)9-14)27-21(26)15-10-16(22)19(24)20(25)18(15)23/h3-10H,1-2H3
InChIKeyLRVBFCWIVFIFML-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate (CID 2470959) is [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate is Cc1ccc(-c2ccc(OC(=O)c3cc(F)c(F)c(F)c3F)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate?
The InChIKey is LRVBFCWIVFIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4O2/c1-11-3-5-13(6-4-11)14-7-8-17(12(2)9-14)27-21(26)15-10-16(22)19(24)20(25)18(15)23/h3-10H,1-2H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate?
[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate 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 [2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate is sourced from PubChem (CID 2470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).