(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C34H30BrCl4N3O4 — CID 23864189

About (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23864189) has the molecular formula C34H30BrCl4N3O4 and a molecular weight of 766.35 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23864189
• Molecular Formula: C34H30BrCl4N3O4
• Molecular Weight: 766.35 g/mol
• Exact Mass: 763.02
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(Cl)cc1Cl)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H30BrCl4N3O4/c35-24-7-2-21(3-8-24)20-34(33(44)42-40-15-14-22-4-9-25(36)18-29(22)38)31(28-13-10-26(37)19-30(28)39)46-32(41-34)23-5-11-27(12-6-23)45-17-1-16-43/h2-13,18-19,31,40,43H,1,14-17,20H2,(H,42,44)/t31-,34-/m0/s1
• InChIKey: AXYWBMINGGXZMT-VBTAUBHQSA-N
• XLogP: 8.19
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.35
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23864189) is (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(Cl)cc1Cl)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is AXYWBMINGGXZMT-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H30BrCl4N3O4/c35-24-7-2-21(3-8-24)20-34(33(44)42-40-15-14-22-4-9-25(36)18-29(22)38)31(28-13-10-26(37)19-30(28)39)46-32(41-34)23-5-11-27(12-6-23)45-17-1-16-43/h2-13,18-19,31,40,43H,1,14-17,20H2,(H,42,44)/t31-,34-/m0/s1.

What are the key properties of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 766.35 g/mol, XLogP of 8.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23864189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).