[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

C28H26F6NO2P — CID 16726702

IUPAC[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESCOc1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(C2=N[C@@H](C(C)(C)C)CO2)c1
InChIInChI=1S/C28H26F6NO2P/c1-26(2,3)24-16-37-25(35-24)22-15-19(36-4)9-14-23(22)38(20-10-5-17(6-11-20)27(29,30)31)21-12-7-18(8-13-21)28(32,33)34/h5-15,24H,16H2,1-4H3/t24-/m1/s1
InChIKeyBBLLHBILMMVAIJ-XMMPIXPASA-N
MW553.48 g/mol
LogP6.68
Rot. Bonds5

About [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 16726702) has the molecular formula C28H26F6NO2P and a molecular weight of 553.48 g/mol. Its IUPAC name is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
PubChem CID16726702
Molecular FormulaC28H26F6NO2P
Molecular Weight553.48 g/mol
Exact Mass553.16
IUPAC Name[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESCOc1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(C2=N[C@@H](C(C)(C)C)CO2)c1
InChIInChI=1S/C28H26F6NO2P/c1-26(2,3)24-16-37-25(35-24)22-15-19(36-4)9-14-23(22)38(20-10-5-17(6-11-20)27(29,30)31)21-12-7-18(8-13-21)28(32,33)34/h5-15,24H,16H2,1-4H3/t24-/m1/s1
InChIKeyBBLLHBILMMVAIJ-XMMPIXPASA-N
XLogP6.68
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 16726702) is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is COc1ccc(P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(C2=N[C@@H](C(C)(C)C)CO2)c1.
What is the InChIKey of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The InChIKey is BBLLHBILMMVAIJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26F6NO2P/c1-26(2,3)24-16-37-25(35-24)22-15-19(36-4)9-14-23(22)38(20-10-5-17(6-11-20)27(29,30)31)21-12-7-18(8-13-21)28(32,33)34/h5-15,24H,16H2,1-4H3/t24-/m1/s1.
What are the key properties of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 553.48 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 16726702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).