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

C35H34Cl2N2O4 — CID 23976128

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

(4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976128) has the molecular formula C35H34Cl2N2O4 and a molecular weight of 617.57 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976128
• Molecular Formula: C35H34Cl2N2O4
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.19
• IUPAC Name: (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H34Cl2N2O4/c36-28-16-19-30(31(37)23-28)32-35(24-26-11-5-2-6-12-26,34(41)38-20-7-13-25-9-3-1-4-10-25)39-33(43-32)27-14-17-29(18-15-27)42-22-8-21-40/h1-6,9-12,14-19,23,32,40H,7-8,13,20-22,24H2,(H,38,41)/t32-,35-/m1/s1
• InChIKey: IHJKYRSALUMTLJ-FHPVIJFVSA-N
• XLogP: 7.00
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	7.00
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-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide (CID 23976128) is (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCCCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is IHJKYRSALUMTLJ-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34Cl2N2O4/c36-28-16-19-30(31(37)23-28)32-35(24-26-11-5-2-6-12-26,34(41)38-20-7-13-25-9-3-1-4-10-25)39-33(43-32)27-14-17-29(18-15-27)42-22-8-21-40/h1-6,9-12,14-19,23,32,40H,7-8,13,20-22,24H2,(H,38,41)/t32-,35-/m1/s1.

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

(4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 617.57 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).