(4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide

C36H37BrN2O7 — CID 23864387

About (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864387) has the molecular formula C36H37BrN2O7 and a molecular weight of 689.60 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864387
• Molecular Formula: C36H37BrN2O7
• Molecular Weight: 689.60 g/mol
• Exact Mass: 688.18
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)NCc2ccc(OC)cc2OC)c1
• InChI: InChI=1S/C36H37BrN2O7/c1-42-30-7-4-6-26(20-30)33-36(22-24-8-13-28(37)14-9-24,35(41)38-23-27-12-17-31(43-2)21-32(27)44-3)39-34(46-33)25-10-15-29(16-11-25)45-19-5-18-40/h4,6-17,20-21,33,40H,5,18-19,22-23H2,1-3H3,(H,38,41)/t33-,36-/m1/s1
• InChIKey: QDNGQULHYKTFAJ-YYFXGUOYSA-N
• XLogP: 6.05
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23864387) is (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)NCc2ccc(OC)cc2OC)c1.

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

The InChIKey is QDNGQULHYKTFAJ-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H37BrN2O7/c1-42-30-7-4-6-26(20-30)33-36(22-24-8-13-28(37)14-9-24,35(41)38-23-27-12-17-31(43-2)21-32(27)44-3)39-34(46-33)25-10-15-29(16-11-25)45-19-5-18-40/h4,6-17,20-21,33,40H,5,18-19,22-23H2,1-3H3,(H,38,41)/t33-,36-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 689.60 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).