[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate

C29H29N2O6P — CID 67326077

IUPAC[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C29H29N2O6P/c32-28(30-24-15-13-22(14-16-24)21-7-3-1-4-8-21)27-26(36-29(31-27)23-9-5-2-6-10-23)19-20-11-17-25(18-12-20)37-38(33,34)35/h2,5-6,9-18,21H,1,3-4,7-8,19H2,(H,30,32)(H2,33,34,35)
InChIKeyMFIJMJQCUUNJCN-UHFFFAOYSA-N
MW532.53 g/mol
LogP6.70
Rot. Bonds8

About [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate

[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 67326077) has the molecular formula C29H29N2O6P and a molecular weight of 532.53 g/mol. Its IUPAC name is [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate
PubChem CID67326077
Molecular FormulaC29H29N2O6P
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C29H29N2O6P/c32-28(30-24-15-13-22(14-16-24)21-7-3-1-4-8-21)27-26(36-29(31-27)23-9-5-2-6-10-23)19-20-11-17-25(18-12-20)37-38(33,34)35/h2,5-6,9-18,21H,1,3-4,7-8,19H2,(H,30,32)(H2,33,34,35)
InChIKeyMFIJMJQCUUNJCN-UHFFFAOYSA-N
XLogP6.70
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate 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 [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate (CID 67326077) is [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate is O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is MFIJMJQCUUNJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O6P/c32-28(30-24-15-13-22(14-16-24)21-7-3-1-4-8-21)27-26(36-29(31-27)23-9-5-2-6-10-23)19-20-11-17-25(18-12-20)37-38(33,34)35/h2,5-6,9-18,21H,1,3-4,7-8,19H2,(H,30,32)(H2,33,34,35).
What are the key properties of [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate?
[4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 532.53 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(4-cyclohexylphenyl)carbamoyl]-2-phenyl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 67326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).