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

C41H36Cl2N2O4 — CID 23836102

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

(4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836102) has the molecular formula C41H36Cl2N2O4 and a molecular weight of 691.66 g/mol. Its IUPAC name is (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23836102
• Molecular Formula: C41H36Cl2N2O4
• Molecular Weight: 691.66 g/mol
• Exact Mass: 690.21
• IUPAC Name: (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ccc(Cl)c(Cl)c1)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H36Cl2N2O4/c42-36-23-14-30(27-37(36)43)28-44-40(47)41(24-7-11-29-9-3-1-4-10-29)38(33-17-15-32(16-18-33)31-12-5-2-6-13-31)49-39(45-41)34-19-21-35(22-20-34)48-26-8-25-46/h1-7,9-23,27,38,46H,8,24-26,28H2,(H,44,47)/b11-7+/t38-,41-/m1/s1
• InChIKey: OSQHKQOSMDFMCK-WRCGEASISA-N
• XLogP: 9.10
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	9.10
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,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23836102) is (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is OSQHKQOSMDFMCK-WRCGEASISA-N. The full InChI is InChI=1S/C41H36Cl2N2O4/c42-36-23-14-30(27-37(36)43)28-44-40(47)41(24-7-11-29-9-3-1-4-10-29)38(33-17-15-32(16-18-33)31-12-5-2-6-13-31)49-39(45-41)34-19-21-35(22-20-34)48-26-8-25-46/h1-7,9-23,27,38,46H,8,24-26,28H2,(H,44,47)/b11-7+/t38-,41-/m1/s1.

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

(4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 691.66 g/mol, XLogP of 9.10, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).