(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

C30H34N2O7 — CID 23864108

About (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864108) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864108
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1cc(OC)c(CNC(=O)[C@@]2(Cc3ccccc3)COC(c3ccc(OCCCO)cc3)=N2)c(OC)c1
• InChI: InChI=1S/C30H34N2O7/c1-35-24-16-26(36-2)25(27(17-24)37-3)19-31-29(34)30(18-21-8-5-4-6-9-21)20-39-28(32-30)22-10-12-23(13-11-22)38-15-7-14-33/h4-6,8-13,16-17,33H,7,14-15,18-20H2,1-3H3,(H,31,34)/t30-/m1/s1
• InChIKey: BOGWTLYUWBHGSH-SSEXGKCCSA-N
• XLogP: 3.55
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.55
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)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23864108) is (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1cc(OC)c(CNC(=O)[C@@]2(Cc3ccccc3)COC(c3ccc(OCCCO)cc3)=N2)c(OC)c1.

What is the InChIKey of (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is BOGWTLYUWBHGSH-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-35-24-16-26(36-2)25(27(17-24)37-3)19-31-29(34)30(18-21-8-5-4-6-9-21)20-39-28(32-30)22-10-12-23(13-11-22)38-15-7-14-33/h4-6,8-13,16-17,33H,7,14-15,18-20H2,1-3H3,(H,31,34)/t30-/m1/s1.

What are the key properties of (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).