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

C32H35BrN2O6 — CID 23975498

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

(4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975498) has the molecular formula C32H35BrN2O6 and a molecular weight of 623.54 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975498
• Molecular Formula: C32H35BrN2O6
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.17
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COC(CNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC
• InChI: InChI=1S/C32H35BrN2O6/c1-38-28(39-2)22-34-31(37)32(19-6-10-23-8-4-3-5-9-23)29(24-11-15-26(33)16-12-24)41-30(35-32)25-13-17-27(18-14-25)40-21-7-20-36/h3-6,8-18,28-29,36H,7,19-22H2,1-2H3,(H,34,37)/b10-6+/t29-,32-/m1/s1
• InChIKey: ILHNEYWQGSIFAU-QSSNUHTJSA-N
• XLogP: 5.31
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23975498) is (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is COC(CNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1)OC.

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

The InChIKey is ILHNEYWQGSIFAU-QSSNUHTJSA-N. The full InChI is InChI=1S/C32H35BrN2O6/c1-38-28(39-2)22-34-31(37)32(19-6-10-23-8-4-3-5-9-23)29(24-11-15-26(33)16-12-24)41-30(35-32)25-13-17-27(18-14-25)40-21-7-20-36/h3-6,8-18,28-29,36H,7,19-22H2,1-2H3,(H,34,37)/b10-6+/t29-,32-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 623.54 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).