[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate

C28H28ClN3O7 — CID 6129118

IUPAC[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)CCNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H28ClN3O7/c1-4-38-25-15-18(9-11-23(25)39-28(35)19-10-12-22(36-2)24(16-19)37-3)17-31-32-26(33)13-14-30-27(34)20-7-5-6-8-21(20)29/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,34)(H,32,33)/b31-17-
InChIKeyZSRADNKUPDWGJO-LJUMEUDFSA-N
MW554.00 g/mol
LogP4.25
Rot. Bonds12

About [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate

[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 6129118) has the molecular formula C28H28ClN3O7 and a molecular weight of 554.00 g/mol. Its IUPAC name is [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID6129118
Molecular FormulaC28H28ClN3O7
Molecular Weight554.00 g/mol
Exact Mass553.16
IUPAC Name[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)CCNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H28ClN3O7/c1-4-38-25-15-18(9-11-23(25)39-28(35)19-10-12-22(36-2)24(16-19)37-3)17-31-32-26(33)13-14-30-27(34)20-7-5-6-8-21(20)29/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,34)(H,32,33)/b31-17-
InChIKeyZSRADNKUPDWGJO-LJUMEUDFSA-N
XLogP4.25
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6129052
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3565746
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 5048016
2-chloro-N-[6-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxohexyl]benzamide
CID 5146322
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4636100

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate (CID 6129118) is [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate is CCOc1cc(/C=N\NC(=O)CCNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is ZSRADNKUPDWGJO-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H28ClN3O7/c1-4-38-25-15-18(9-11-23(25)39-28(35)19-10-12-22(36-2)24(16-19)37-3)17-31-32-26(33)13-14-30-27(34)20-7-5-6-8-21(20)29/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,34)(H,32,33)/b31-17-.
What are the key properties of [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 554.00 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6129118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).