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

C30H31BrCl2N2O6 — CID 23864261

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

(4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23864261) has the molecular formula C30H31BrCl2N2O6 and a molecular weight of 666.40 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23864261
• Molecular Formula: C30H31BrCl2N2O6
• Molecular Weight: 666.40 g/mol
• Exact Mass: 664.07
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COC(CNC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl)OC
• InChI: InChI=1S/C30H31BrCl2N2O6/c1-38-26(39-2)18-34-29(37)30(17-19-4-8-21(31)9-5-19)27(24-13-10-22(32)16-25(24)33)41-28(35-30)20-6-11-23(12-7-20)40-15-3-14-36/h4-13,16,26-27,36H,3,14-15,17-18H2,1-2H3,(H,34,37)/t27-,30-/m1/s1
• InChIKey: CIIMWLCSQKZNNC-POURPWNDSA-N
• XLogP: 5.75
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.40
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23864261) is (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is COC(CNC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl)OC.

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

The InChIKey is CIIMWLCSQKZNNC-POURPWNDSA-N. The full InChI is InChI=1S/C30H31BrCl2N2O6/c1-38-26(39-2)18-34-29(37)30(17-19-4-8-21(31)9-5-19)27(24-13-10-22(32)16-25(24)33)41-28(35-30)20-6-11-23(12-7-20)40-15-3-14-36/h4-13,16,26-27,36H,3,14-15,17-18H2,1-2H3,(H,34,37)/t27-,30-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 666.40 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23864261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).