[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane

C27H38NOP — CID 76808296

IUPAC[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(CC(C)(C)C2=NC(C(C)(C)C)CO2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H38NOP/c1-18-10-19(2)13-22(12-18)30(23-14-20(3)11-21(4)15-23)17-27(8,9)25-28-24(16-29-25)26(5,6)7/h10-15,24H,16-17H2,1-9H3
InChIKeyPMPKVRNMUPNXBM-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.22
Rot. Bonds5

About [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane

[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 76808296) has the molecular formula C27H38NOP and a molecular weight of 423.58 g/mol. Its IUPAC name is [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID76808296
Molecular FormulaC27H38NOP
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(CC(C)(C)C2=NC(C(C)(C)C)CO2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H38NOP/c1-18-10-19(2)13-22(12-18)30(23-14-20(3)11-21(4)15-23)17-27(8,9)25-28-24(16-29-25)26(5,6)7/h10-15,24H,16-17H2,1-9H3
InChIKeyPMPKVRNMUPNXBM-UHFFFAOYSA-N
XLogP6.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane (CID 76808296) is [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(CC(C)(C)C2=NC(C(C)(C)C)CO2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is PMPKVRNMUPNXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NOP/c1-18-10-19(2)13-22(12-18)30(23-14-20(3)11-21(4)15-23)17-27(8,9)25-28-24(16-29-25)26(5,6)7/h10-15,24H,16-17H2,1-9H3.
What are the key properties of [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane?
[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 423.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylpropyl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 76808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).