(4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C31H32N2O4 — CID 23892145

About (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23892145) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23892145
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H32N2O4/c1-2-19-31(30(35)32-26-15-16-26)28(24-11-9-23(10-12-24)22-7-4-3-5-8-22)37-29(33-31)25-13-17-27(18-14-25)36-21-6-20-34/h2-5,7-14,17-18,26,28,34H,1,6,15-16,19-21H2,(H,32,35)/t28-,31-/m1/s1
• InChIKey: SWNUMLBYUHBETC-GRKNLSHJSA-N
• XLogP: 5.23
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23892145) is (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is SWNUMLBYUHBETC-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-2-19-31(30(35)32-26-15-16-26)28(24-11-9-23(10-12-24)22-7-4-3-5-8-22)37-29(33-31)25-13-17-27(18-14-25)36-21-6-20-34/h2-5,7-14,17-18,26,28,34H,1,6,15-16,19-21H2,(H,32,35)/t28-,31-/m1/s1.

What are the key properties of (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23892145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).