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

C30H33BrN2O5 — CID 23777392

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

(4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23777392) has the molecular formula C30H33BrN2O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23777392
• Molecular Formula: C30H33BrN2O5
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.16
• IUPAC Name: (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: CCOc1ccccc1CCNC(=O)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C30H33BrN2O5/c1-2-36-27-7-4-3-6-23(27)16-17-32-29(35)30(20-22-8-12-25(31)13-9-22)21-38-28(33-30)24-10-14-26(15-11-24)37-19-5-18-34/h3-4,6-15,34H,2,5,16-21H2,1H3,(H,32,35)/t30-/m1/s1
• InChIKey: SERNYEWSQXONTA-SSEXGKCCSA-N
• XLogP: 4.73
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.73
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)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23777392) is (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is CCOc1ccccc1CCNC(=O)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is SERNYEWSQXONTA-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H33BrN2O5/c1-2-36-27-7-4-3-6-23(27)16-17-32-29(35)30(20-22-8-12-25(31)13-9-22)21-38-28(33-30)24-10-14-26(15-11-24)37-19-5-18-34/h3-4,6-15,34H,2,5,16-21H2,1H3,(H,32,35)/t30-/m1/s1.

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

(4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 581.51 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23777392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).