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

C31H33Cl2N3O4 — CID 23948020

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

(4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23948020) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23948020
• Molecular Formula: C31H33Cl2N3O4
• Molecular Weight: 582.53 g/mol
• Exact Mass: 581.18
• IUPAC Name: (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NCc2ccc(N(C)C)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H33Cl2N3O4/c1-4-16-31(30(38)34-20-21-6-11-24(12-7-21)36(2)3)28(26-15-10-23(32)19-27(26)33)40-29(35-31)22-8-13-25(14-9-22)39-18-5-17-37/h4,6-15,19,28,37H,1,5,16-18,20H2,2-3H3,(H,34,38)/t28-,31-/m1/s1
• InChIKey: URAPZOGPGPVGTC-GRKNLSHJSA-N
• XLogP: 5.97
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23948020) is (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCc2ccc(N(C)C)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is URAPZOGPGPVGTC-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-4-16-31(30(38)34-20-21-6-11-24(12-7-21)36(2)3)28(26-15-10-23(32)19-27(26)33)40-29(35-31)22-8-13-25(14-9-22)39-18-5-17-37/h4,6-15,19,28,37H,1,5,16-18,20H2,2-3H3,(H,34,38)/t28-,31-/m1/s1.

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

(4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 582.53 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23948020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).