(2-diphenylphosphanylphenyl) 4-fluorobenzoate

C25H18FO2P — CID 44514826

IUPAC(2-diphenylphosphanylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H18FO2P/c26-20-17-15-19(16-18-20)25(27)28-23-13-7-8-14-24(23)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18H
InChIKeyCGKNNFLBLOKSQK-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.80
Rot. Bonds5

About (2-diphenylphosphanylphenyl) 4-fluorobenzoate

(2-diphenylphosphanylphenyl) 4-fluorobenzoate (PubChem CID 44514826) has the molecular formula C25H18FO2P and a molecular weight of 400.39 g/mol. Its IUPAC name is (2-diphenylphosphanylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-diphenylphosphanylphenyl) 4-fluorobenzoate
PubChem CID44514826
Molecular FormulaC25H18FO2P
Molecular Weight400.39 g/mol
Exact Mass400.10
IUPAC Name(2-diphenylphosphanylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H18FO2P/c26-20-17-15-19(16-18-20)25(27)28-23-13-7-8-14-24(23)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18H
InChIKeyCGKNNFLBLOKSQK-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenyl benzoate
CID 7169
Diphenyl phthalate
CID 6778
1,3-Bis(benzoyloxy)benzene
CID 66742
Diphenyl isophthalate
CID 69779
p-Cresol benzoate
CID 11962
Copper, tetrakis[mu-[2-(acetyloxy)benzoato-kappaO:kappaO']]di-
CID 92244
Cresentyl
CID 69193
Diphenyl terephthalate
CID 73757
Benzoic acid biphenyl-4-yl ester
CID 231743
4-(Benzoyloxy)phenyl benzoate
CID 569556
2-Cresyl benzoate
CID 69231
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863

Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphanylphenyl) 4-fluorobenzoate?
The IUPAC name of (2-diphenylphosphanylphenyl) 4-fluorobenzoate (CID 44514826) is (2-diphenylphosphanylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2-diphenylphosphanylphenyl) 4-fluorobenzoate?
The canonical SMILES for (2-diphenylphosphanylphenyl) 4-fluorobenzoate is O=C(Oc1ccccc1P(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2-diphenylphosphanylphenyl) 4-fluorobenzoate?
The InChIKey is CGKNNFLBLOKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FO2P/c26-20-17-15-19(16-18-20)25(27)28-23-13-7-8-14-24(23)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18H.
What are the key properties of (2-diphenylphosphanylphenyl) 4-fluorobenzoate?
(2-diphenylphosphanylphenyl) 4-fluorobenzoate has a molecular weight of 400.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphanylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 44514826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).