[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C38H39ClN4O8 — CID 3732500

About [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3732500) has the molecular formula C38H39ClN4O8 and a molecular weight of 715.20 g/mol. Its IUPAC name is [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 3732500
• Molecular Formula: C38H39ClN4O8
• Molecular Weight: 715.20 g/mol
• Exact Mass: 714.25
• IUPAC Name: [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC)c2)cc1
• InChI: InChI=1S/C38H39ClN4O8/c1-7-43(8-2)27-16-13-24(14-17-27)19-30(41-36(44)28-11-9-10-12-29(28)39)37(45)42-40-23-25-15-18-31(32(20-25)47-3)51-38(46)26-21-33(48-4)35(50-6)34(22-26)49-5/h9-23H,7-8H2,1-6H3,(H,41,44)(H,42,45)
• InChIKey: YHUZUICTYOJELO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 137.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.20
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 3732500) is [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c(OC)c2)cc1.

What is the InChIKey of [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is YHUZUICTYOJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN4O8/c1-7-43(8-2)27-16-13-24(14-17-27)19-30(41-36(44)28-11-9-10-12-29(28)39)37(45)42-40-23-25-15-18-31(32(20-25)47-3)51-38(46)26-21-33(48-4)35(50-6)34(22-26)49-5/h9-23H,7-8H2,1-6H3,(H,41,44)(H,42,45).

What are the key properties of [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?

[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 715.20 g/mol, XLogP of 6.36, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3732500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).