phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride

C23H22ClF2O2P — CID 70547127

IUPACphenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)C(c1ccccc1)(c1ccccc1)C(F)C(F)CP
InChIInChI=1S/C23H21F2O2P.ClH/c24-20(16-28)21(25)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)22(26)27-19-14-8-3-9-15-19;/h1-15,20-21H,16,28H2;1H
InChIKeyCXVKGVRDPAURLB-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.55
Rot. Bonds7

About phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride

phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride (PubChem CID 70547127) has the molecular formula C23H22ClF2O2P and a molecular weight of 434.85 g/mol. Its IUPAC name is phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride.

Molecular Properties

Compound Namephenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride
PubChem CID70547127
Molecular FormulaC23H22ClF2O2P
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Namephenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)C(c1ccccc1)(c1ccccc1)C(F)C(F)CP
InChIInChI=1S/C23H21F2O2P.ClH/c24-20(16-28)21(25)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)22(26)27-19-14-8-3-9-15-19;/h1-15,20-21H,16,28H2;1H
InChIKeyCXVKGVRDPAURLB-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.55
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 2-amino-2,2-diphenylacetate
CID 142678162
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
phenyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,2-diphenyl-6-phosphanylidenehexanoate
CID 174731090
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
phenyl 2-ethyl-2,3-diphenylhexanoate
CID 175011025
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
(4-carbonochloridoylphenyl) 2-hydroxy-2,2-diphenylacetate
CID 154423526
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843

Frequently Asked Questions

What is the IUPAC name of phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride?
The IUPAC name of phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride (CID 70547127) is phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride.
What is the SMILES notation for phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride?
The canonical SMILES for phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride is Cl.O=C(Oc1ccccc1)C(c1ccccc1)(c1ccccc1)C(F)C(F)CP.
What is the InChIKey of phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride?
The InChIKey is CXVKGVRDPAURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2O2P.ClH/c24-20(16-28)21(25)23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)22(26)27-19-14-8-3-9-15-19;/h1-15,20-21H,16,28H2;1H.
What are the key properties of phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride?
phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride has a molecular weight of 434.85 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,4-difluoro-2,2-diphenyl-5-phosphanylpentanoate;hydrochloride is sourced from PubChem (CID 70547127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).