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

C30H30BrCl2N3O4 — CID 23777949

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

(4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777949) has the molecular formula C30H30BrCl2N3O4 and a molecular weight of 647.40 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777949
• Molecular Formula: C30H30BrCl2N3O4
• Molecular Weight: 647.40 g/mol
• Exact Mass: 645.08
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C30H30BrCl2N3O4/c1-2-15-30(29(38)36-34-16-14-20-6-11-24(32)19-26(20)33)27(21-4-9-23(31)10-5-21)40-28(35-30)22-7-12-25(13-8-22)39-18-3-17-37/h2,4-13,19,27,34,37H,1,3,14-18H2,(H,36,38)/t27-,30-/m0/s1
• InChIKey: JSDBAMPPXVEJKZ-FIBWVYCGSA-N
• XLogP: 6.21
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.40
LogP ≤ 5	6.21
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777949) is (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is JSDBAMPPXVEJKZ-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H30BrCl2N3O4/c1-2-15-30(29(38)36-34-16-14-20-6-11-24(32)19-26(20)33)27(21-4-9-23(31)10-5-21)40-28(35-30)22-7-12-25(13-8-22)39-18-3-17-37/h2,4-13,19,27,34,37H,1,3,14-18H2,(H,36,38)/t27-,30-/m0/s1.

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

(4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 647.40 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).