(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide

C33H31ClN2O4 — CID 23806492

About (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23806492) has the molecular formula C33H31ClN2O4 and a molecular weight of 555.07 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23806492
• Molecular Formula: C33H31ClN2O4
• Molecular Weight: 555.07 g/mol
• Exact Mass: 554.20
• IUPAC Name: (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
• InChI: InChI=1S/C33H31ClN2O4/c34-28-16-12-25(13-17-28)23-35-32(38)33(22-24-8-3-1-4-9-24)30(26-10-5-2-6-11-26)40-31(36-33)27-14-18-29(19-15-27)39-21-7-20-37/h1-6,8-19,30,37H,7,20-23H2,(H,35,38)/t30-,33-/m1/s1
• InChIKey: RRVZPWYLMPGTGR-LXANVCGNSA-N
• XLogP: 5.92
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23806492) is (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

What is the InChIKey of (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is RRVZPWYLMPGTGR-LXANVCGNSA-N. The full InChI is InChI=1S/C33H31ClN2O4/c34-28-16-12-25(13-17-28)23-35-32(38)33(22-24-8-3-1-4-9-24)30(26-10-5-2-6-11-26)40-31(36-33)27-14-18-29(19-15-27)39-21-7-20-37/h1-6,8-19,30,37H,7,20-23H2,(H,35,38)/t30-,33-/m1/s1.

What are the key properties of (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 555.07 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23806492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).