[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

C33H29N3O9 — CID 3636637

IUPAC[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C33H29N3O9/c1-41-27-16-24(17-28(42-2)30(27)43-3)31(38)34-20-29(37)36-35-19-23-14-15-25(44-32(39)21-10-6-4-7-11-21)18-26(23)45-33(40)22-12-8-5-9-13-22/h4-19H,20H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyGDKUIIVDIOASJI-UHFFFAOYSA-N
MW611.61 g/mol
LogP4.03
Rot. Bonds12

About [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate

[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3636637) has the molecular formula C33H29N3O9 and a molecular weight of 611.61 g/mol. Its IUPAC name is [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3636637
Molecular FormulaC33H29N3O9
Molecular Weight611.61 g/mol
Exact Mass611.19
IUPAC Name[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C33H29N3O9/c1-41-27-16-24(17-28(42-2)30(27)43-3)31(38)34-20-29(37)36-35-19-23-14-15-25(44-32(39)21-10-6-4-7-11-21)18-26(23)45-33(40)22-12-8-5-9-13-22/h4-19H,20H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyGDKUIIVDIOASJI-UHFFFAOYSA-N
XLogP4.03
TPSA150.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-benzoyloxy-4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6008323
[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3864023
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 4023781
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 135648147
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3829327
3,4,5-trimethoxy-N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3274051
[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 171980592

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3636637) is [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GDKUIIVDIOASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O9/c1-41-27-16-24(17-28(42-2)30(27)43-3)31(38)34-20-29(37)36-35-19-23-14-15-25(44-32(39)21-10-6-4-7-11-21)18-26(23)45-33(40)22-12-8-5-9-13-22/h4-19H,20H2,1-3H3,(H,34,38)(H,36,37).
What are the key properties of [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 611.61 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).