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

C33H29Cl3N2O4 — CID 23778310

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

(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778310) has the molecular formula C33H29Cl3N2O4 and a molecular weight of 623.96 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778310
• Molecular Formula: C33H29Cl3N2O4
• Molecular Weight: 623.96 g/mol
• Exact Mass: 622.12
• IUPAC Name: (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H29Cl3N2O4/c34-25-11-7-23(8-12-25)21-37-32(40)33(20-22-5-2-1-3-6-22)30(28-16-13-26(35)19-29(28)36)42-31(38-33)24-9-14-27(15-10-24)41-18-4-17-39/h1-3,5-16,19,30,39H,4,17-18,20-21H2,(H,37,40)/t30-,33-/m1/s1
• InChIKey: SNSZJWOBQCKBLG-LXANVCGNSA-N
• XLogP: 7.22
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.96
LogP ≤ 5	7.22
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]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778310) is (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is SNSZJWOBQCKBLG-LXANVCGNSA-N. The full InChI is InChI=1S/C33H29Cl3N2O4/c34-25-11-7-23(8-12-25)21-37-32(40)33(20-22-5-2-1-3-6-22)30(28-16-13-26(35)19-29(28)36)42-31(38-33)24-9-14-27(15-10-24)41-18-4-17-39/h1-3,5-16,19,30,39H,4,17-18,20-21H2,(H,37,40)/t30-,33-/m1/s1.

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

(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 623.96 g/mol, XLogP of 7.22, 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]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).