(4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C28H35BrN2O4 — CID 23748435

About (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748435) has the molecular formula C28H35BrN2O4 and a molecular weight of 543.50 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748435
• Molecular Formula: C28H35BrN2O4
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NCCC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C28H35BrN2O4/c1-5-15-28(26(33)30-17-16-27(2,3)4)24(20-7-11-22(29)12-8-20)35-25(31-28)21-9-13-23(14-10-21)34-19-6-18-32/h5,7-14,24,32H,1,6,15-19H2,2-4H3,(H,30,33)/t24-,28-/m1/s1
• InChIKey: FCCVMDOHBCVMSC-UFHPHHKVSA-N
• XLogP: 5.60
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23748435) is (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is FCCVMDOHBCVMSC-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H35BrN2O4/c1-5-15-28(26(33)30-17-16-27(2,3)4)24(20-7-11-22(29)12-8-20)35-25(31-28)21-9-13-23(14-10-21)34-19-6-18-32/h5,7-14,24,32H,1,6,15-19H2,2-4H3,(H,30,33)/t24-,28-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 543.50 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).