(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C32H34Cl2N2O5 — CID 23777510

About (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777510) has the molecular formula C32H34Cl2N2O5 and a molecular weight of 597.54 g/mol. Its IUPAC name is (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777510
• Molecular Formula: C32H34Cl2N2O5
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.18
• IUPAC Name: (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COCCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H34Cl2N2O5/c1-39-20-6-18-35-31(38)32(17-5-10-23-8-3-2-4-9-23)29(27-16-13-25(33)22-28(27)34)41-30(36-32)24-11-14-26(15-12-24)40-21-7-19-37/h2-5,8-16,22,29,37H,6-7,17-21H2,1H3,(H,35,38)/b10-5+/t29-,32-/m1/s1
• InChIKey: JWXTYVQIFGLIFS-LXEHZJNQSA-N
• XLogP: 6.27
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23777510) is (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is COCCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is JWXTYVQIFGLIFS-LXEHZJNQSA-N. The full InChI is InChI=1S/C32H34Cl2N2O5/c1-39-20-6-18-35-31(38)32(17-5-10-23-8-3-2-4-9-23)29(27-16-13-25(33)22-28(27)34)41-30(36-32)24-11-14-26(15-12-24)40-21-7-19-37/h2-5,8-16,22,29,37H,6-7,17-21H2,1H3,(H,35,38)/b10-5+/t29-,32-/m1/s1.

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

(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 597.54 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).