[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C34H31N5O6 — CID 7074013

About [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 7074013) has the molecular formula C34H31N5O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 7074013
• Molecular Formula: C34H31N5O6
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.23
• IUPAC Name: [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
• InChI: InChI=1S/C34H31N5O6/c1-3-38(4-2)28-17-13-24(14-18-28)22-31(36-32(40)26-10-6-5-7-11-26)33(41)37-35-23-25-9-8-12-30(21-25)45-34(42)27-15-19-29(20-16-27)39(43)44/h5-23H,3-4H2,1-2H3,(H,36,40)(H,37,41)/b31-22-,35-23-
• InChIKey: MNZUESFCFHVYIX-MMKQMQFESA-N
• XLogP: 5.58
• TPSA: 143.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 7074013) is [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

What is the SMILES notation for [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The canonical SMILES for [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.

What is the InChIKey of [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The InChIKey is MNZUESFCFHVYIX-MMKQMQFESA-N. The full InChI is InChI=1S/C34H31N5O6/c1-3-38(4-2)28-17-13-24(14-18-28)22-31(36-32(40)26-10-6-5-7-11-26)33(41)37-35-23-25-9-8-12-30(21-25)45-34(42)27-15-19-29(20-16-27)39(43)44/h5-23H,3-4H2,1-2H3,(H,36,40)(H,37,41)/b31-22-,35-23-.

What are the key properties of [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 605.65 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 7074013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).