[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate

C21H13F5O2 — CID 71619878

IUPAC[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
SMILESCc1ccc(C(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C21H13F5O2/c1-11-7-9-13(10-8-11)20(12-5-3-2-4-6-12)28-21(27)14-15(22)17(24)19(26)18(25)16(14)23/h2-10,20H,1H3
InChIKeyOGPNSYFLNNMVIV-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.64
Rot. Bonds4

About [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate

[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 71619878) has the molecular formula C21H13F5O2 and a molecular weight of 392.32 g/mol. Its IUPAC name is [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID71619878
Molecular FormulaC21H13F5O2
Molecular Weight392.32 g/mol
Exact Mass392.08
IUPAC Name[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
SMILESCc1ccc(C(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C21H13F5O2/c1-11-7-9-13(10-8-11)20(12-5-3-2-4-6-12)28-21(27)14-15(22)17(24)19(26)18(25)16(14)23/h2-10,20H,1H3
InChIKeyOGPNSYFLNNMVIV-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.64
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate (CID 71619878) is [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate is Cc1ccc(C(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is OGPNSYFLNNMVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5O2/c1-11-7-9-13(10-8-11)20(12-5-3-2-4-6-12)28-21(27)14-15(22)17(24)19(26)18(25)16(14)23/h2-10,20H,1H3.
What are the key properties of [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate?
[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 392.32 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 71619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).