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

C35H33BrCl2N2O5 — CID 23975491

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

(4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975491) has the molecular formula C35H33BrCl2N2O5 and a molecular weight of 712.47 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23975491
• Molecular Formula: C35H33BrCl2N2O5
• Molecular Weight: 712.47 g/mol
• Exact Mass: 710.09
• IUPAC Name: (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C35H33BrCl2N2O5/c1-43-27-12-7-23(8-13-27)17-18-39-34(42)35(22-25-5-2-3-6-30(25)36)32(29-16-11-26(37)21-31(29)38)45-33(40-35)24-9-14-28(15-10-24)44-20-4-19-41/h2-3,5-16,21,32,41H,4,17-20,22H2,1H3,(H,39,42)/t32-,35-/m1/s1
• InChIKey: HKXSZKYBNUVVLC-FHPVIJFVSA-N
• XLogP: 7.38
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.47
LogP ≤ 5	7.38
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)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23975491) is (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3Br)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is HKXSZKYBNUVVLC-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H33BrCl2N2O5/c1-43-27-12-7-23(8-13-27)17-18-39-34(42)35(22-25-5-2-3-6-30(25)36)32(29-16-11-26(37)21-31(29)38)45-33(40-35)24-9-14-28(15-10-24)44-20-4-19-41/h2-3,5-16,21,32,41H,4,17-20,22H2,1H3,(H,39,42)/t32-,35-/m1/s1.

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

(4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 712.47 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).