(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C39H32Cl2N6O4 — CID 23806397

About (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806397) has the molecular formula C39H32Cl2N6O4 and a molecular weight of 719.63 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806397
• Molecular Formula: C39H32Cl2N6O4
• Molecular Weight: 719.63 g/mol
• Exact Mass: 718.19
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNC2c3ccccc3-c3ccccc32)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C39H32Cl2N6O4/c40-26-16-19-32(33(41)22-26)36-39(23-25-8-1-6-13-34(25)44-47-42,43-37(51-36)24-14-17-27(18-15-24)50-21-7-20-48)38(49)46-45-35-30-11-4-2-9-28(30)29-10-3-5-12-31(29)35/h1-6,8-19,22,35-36,45,48H,7,20-21,23H2,(H,46,49)/t36-,39-/m0/s1
• InChIKey: XGQHHZJPORFTDK-VQIIKMDRSA-N
• XLogP: 8.59
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.63
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806397) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNC2c3ccccc3-c3ccccc32)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is XGQHHZJPORFTDK-VQIIKMDRSA-N. The full InChI is InChI=1S/C39H32Cl2N6O4/c40-26-16-19-32(33(41)22-26)36-39(23-25-8-1-6-13-34(25)44-47-42,43-37(51-36)24-14-17-27(18-15-24)50-21-7-20-48)38(49)46-45-35-30-11-4-2-9-28(30)29-10-3-5-12-31(29)35/h1-6,8-19,22,35-36,45,48H,7,20-21,23H2,(H,46,49)/t36-,39-/m0/s1.

What are the key properties of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 719.63 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).