(4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C33H29BrN2O4 — CID 23835806

About (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835806) has the molecular formula C33H29BrN2O4 and a molecular weight of 597.51 g/mol. Its IUPAC name is (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835806
• Molecular Formula: C33H29BrN2O4
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.13
• IUPAC Name: (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NC1c2ccccc2-c2ccccc21)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C33H29BrN2O4/c34-24-14-10-22(11-15-24)20-33(21-40-31(36-33)23-12-16-25(17-13-23)39-19-5-18-37)32(38)35-30-28-8-3-1-6-26(28)27-7-2-4-9-29(27)30/h1-4,6-17,30,37H,5,18-21H2,(H,35,38)/t33-/m1/s1
• InChIKey: HJCPMEUHLGYNKN-MGBGTMOVSA-N
• XLogP: 5.85
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835806) is (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NC1c2ccccc2-c2ccccc21)[C@@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is HJCPMEUHLGYNKN-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H29BrN2O4/c34-24-14-10-22(11-15-24)20-33(21-40-31(36-33)23-12-16-25(17-13-23)39-19-5-18-37)32(38)35-30-28-8-3-1-6-26(28)27-7-2-4-9-29(27)30/h1-4,6-17,30,37H,5,18-21H2,(H,35,38)/t33-/m1/s1.

What are the key properties of (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 597.51 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4-bromophenyl)methyl]-N-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).