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

C29H31BrN2O5 — CID 23778042

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

(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778042) has the molecular formula C29H31BrN2O5 and a molecular weight of 567.48 g/mol. Its IUPAC name is (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778042
• Molecular Formula: C29H31BrN2O5
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.14
• IUPAC Name: (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CCNC(=O)[C@@]2(Cc3ccccc3Br)COC(c3ccc(OCCCO)cc3)=N2)c1
• InChI: InChI=1S/C29H31BrN2O5/c1-35-25-8-4-6-21(18-25)14-15-31-28(34)29(19-23-7-2-3-9-26(23)30)20-37-27(32-29)22-10-12-24(13-11-22)36-17-5-16-33/h2-4,6-13,18,33H,5,14-17,19-20H2,1H3,(H,31,34)/t29-/m1/s1
• InChIKey: VSACXWVCHGRAQE-GDLZYMKVSA-N
• XLogP: 4.34
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	4.34
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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide (CID 23778042) is (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is COc1cccc(CCNC(=O)[C@@]2(Cc3ccccc3Br)COC(c3ccc(OCCCO)cc3)=N2)c1.

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

The InChIKey is VSACXWVCHGRAQE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31BrN2O5/c1-35-25-8-4-6-21(18-25)14-15-31-28(34)29(19-23-7-2-3-9-26(23)30)20-37-27(32-29)22-10-12-24(13-11-22)36-17-5-16-33/h2-4,6-13,18,33H,5,14-17,19-20H2,1H3,(H,31,34)/t29-/m1/s1.

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

(4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 567.48 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).