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

C31H33BrN2O5 — CID 23947381

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

(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947381) has the molecular formula C31H33BrN2O5 and a molecular weight of 593.52 g/mol. Its IUPAC name is (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947381
• Molecular Formula: C31H33BrN2O5
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.16
• IUPAC Name: (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NCCc2ccccc2OC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C31H33BrN2O5/c1-3-18-31(30(36)33-19-17-22-9-4-7-12-27(22)37-2)28(25-10-5-6-11-26(25)32)39-29(34-31)23-13-15-24(16-14-23)38-21-8-20-35/h3-7,9-16,28,35H,1,8,17-21H2,2H3,(H,33,36)/t28-,31-/m1/s1
• InChIKey: ALEVOYXRRHOETQ-GRKNLSHJSA-N
• XLogP: 5.41
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23947381) is (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCc2ccccc2OC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.

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

The InChIKey is ALEVOYXRRHOETQ-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H33BrN2O5/c1-3-18-31(30(36)33-19-17-22-9-4-7-12-27(22)37-2)28(25-10-5-6-11-26(25)32)39-29(34-31)23-13-15-24(16-14-23)38-21-8-20-35/h3-7,9-16,28,35H,1,8,17-21H2,2H3,(H,33,36)/t28-,31-/m1/s1.

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

(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).