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

C33H38N2O5 — CID 23836131

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

(4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836131) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23836131
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: CCCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C33H38N2O5/c1-3-4-21-34-32(37)33(20-9-13-25-11-6-5-7-12-25)30(27-14-8-15-29(24-27)38-2)40-31(35-33)26-16-18-28(19-17-26)39-23-10-22-36/h5-9,11-19,24,30,36H,3-4,10,20-23H2,1-2H3,(H,34,37)/b13-9+/t30-,33-/m1/s1
• InChIKey: LXZJHLVYEXBDPK-TXZRQQIYSA-N
• XLogP: 5.73
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.73
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)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23836131) is (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is CCCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1cccc(OC)c1.

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

The InChIKey is LXZJHLVYEXBDPK-TXZRQQIYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-3-4-21-34-32(37)33(20-9-13-25-11-6-5-7-12-25)30(27-14-8-15-29(24-27)38-2)40-31(35-33)26-16-18-28(19-17-26)39-23-10-22-36/h5-9,11-19,24,30,36H,3-4,10,20-23H2,1-2H3,(H,34,37)/b13-9+/t30-,33-/m1/s1.

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

(4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).