[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane

C31H20F12NOP — CID 101372922

IUPAC[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1cc(P(C2=CC=CC2C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H20F12NOP/c32-28(33,34)18-10-19(29(35,36)37)13-23(12-18)46(24-14-20(30(38,39)40)11-21(15-24)31(41,42)43)26-8-4-7-25(26)27-44-22(16-45-27)9-17-5-2-1-3-6-17/h1-8,10-15,22,25H,9,16H2/t22-,25?/m0/s1
InChIKeySHTDZFNSMOOQCY-XADRRFQNSA-N
MW681.46 g/mol
LogP9.30
Rot. Bonds6

About [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane

[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane (PubChem CID 101372922) has the molecular formula C31H20F12NOP and a molecular weight of 681.46 g/mol. Its IUPAC name is [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
PubChem CID101372922
Molecular FormulaC31H20F12NOP
Molecular Weight681.46 g/mol
Exact Mass681.11
IUPAC Name[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
SMILESFC(F)(F)c1cc(P(C2=CC=CC2C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H20F12NOP/c32-28(33,34)18-10-19(29(35,36)37)13-23(12-18)46(24-14-20(30(38,39)40)11-21(15-24)31(41,42)43)26-8-4-7-25(26)27-44-22(16-45-27)9-17-5-2-1-3-6-17/h1-8,10-15,22,25H,9,16H2/t22-,25?/m0/s1
InChIKeySHTDZFNSMOOQCY-XADRRFQNSA-N
XLogP9.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.46
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane
CID 134957965
[2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 89867606
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
CID 130474213
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
CID 145374456
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 147067030
(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 161409461
phenyl-bis[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]phosphane
CID 11048741
(S)-2-(2-(Diphenylphosphino)benzyl)-4-isopropyl-4,5-dihydrooxazole
CID 135006715
(S)-2-(2-(Bis(3,5-bis(trifluoromethyl)phenyl)phosphanyl)phenyl)-4-isopropyl-4,5-dihydrooxazole
CID 11767444
(4S)-4-[4-(trifluoromethyl)phenyl]-2-[3-[(4S)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-[[(4S)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]propyl]-4,5-dihydro-1,3-oxazole
CID 15896843
CID 24740700
CID 24740700
(4S)-2-[2-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]phenyl]-4,5-dihydro-4-(1-methylethyl)oxazole
CID 73093572

Frequently Asked Questions

What is the IUPAC name of [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane (CID 101372922) is [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane is FC(F)(F)c1cc(P(C2=CC=CC2C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The InChIKey is SHTDZFNSMOOQCY-XADRRFQNSA-N. The full InChI is InChI=1S/C31H20F12NOP/c32-28(33,34)18-10-19(29(35,36)37)13-23(12-18)46(24-14-20(30(38,39)40)11-21(15-24)31(41,42)43)26-8-4-7-25(26)27-44-22(16-45-27)9-17-5-2-1-3-6-17/h1-8,10-15,22,25H,9,16H2/t22-,25?/m0/s1.
What are the key properties of [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane has a molecular weight of 681.46 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 101372922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).