[3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C35H34N4O7 — CID 3337054

About [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3337054) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 3337054
• Molecular Formula: C35H34N4O7
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.24
• IUPAC Name: [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2cccc(C=NNC(=O)C(=Cc3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C35H34N4O7/c1-39(2)27-16-14-23(15-17-27)19-29(37-33(40)25-11-7-6-8-12-25)34(41)38-36-22-24-10-9-13-28(18-24)46-35(42)26-20-30(43-3)32(45-5)31(21-26)44-4/h6-22H,1-5H3,(H,37,40)(H,38,41)
• InChIKey: CWNZLUYJKRUTQF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 3337054) is [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(C=NNC(=O)C(=Cc3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is CWNZLUYJKRUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O7/c1-39(2)27-16-14-23(15-17-27)19-29(37-33(40)25-11-7-6-8-12-25)34(41)38-36-22-24-10-9-13-28(18-24)46-35(42)26-20-30(43-3)32(45-5)31(21-26)44-4/h6-22H,1-5H3,(H,37,40)(H,38,41).

What are the key properties of [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 622.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3337054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).