[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

C33H27ClN2O8 — CID 126012949

About [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126012949) has the molecular formula C33H27ClN2O8 and a molecular weight of 615.04 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126012949
• Molecular Formula: C33H27ClN2O8
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.15
• IUPAC Name: [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
• InChI: InChI=1S/C33H27ClN2O8/c1-40-28-18-24(19-29(41-2)31(28)42-3)33(39)44-26-10-6-4-8-21(26)14-17-30(37)43-27-11-7-5-9-23(27)20-35-36-32(38)22-12-15-25(34)16-13-22/h4-20H,1-3H3,(H,36,38)/b17-14+,35-20+
• InChIKey: NFPQJSQCPQTFRT-LFVRHWDGSA-N
• XLogP: 5.97
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126012949) is [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC.

What is the InChIKey of [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is NFPQJSQCPQTFRT-LFVRHWDGSA-N. The full InChI is InChI=1S/C33H27ClN2O8/c1-40-28-18-24(19-29(41-2)31(28)42-3)33(39)44-26-10-6-4-8-21(26)14-17-30(37)43-27-11-7-5-9-23(27)20-35-36-32(38)22-12-15-25(34)16-13-22/h4-20H,1-3H3,(H,36,38)/b17-14+,35-20+.

What are the key properties of [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?

[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 615.04 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126012949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).