methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate

C25H22N4O5 — CID 4090499

IUPACmethyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)c2ccc(NN=Cc3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-33-24(31)20-7-3-17(4-8-20)15-26-28-22-13-11-19(12-14-22)23(30)29-27-16-18-5-9-21(10-6-18)25(32)34-2/h3-16,28H,1-2H3,(H,29,30)
InChIKeyQKDNLOXGWPQLCF-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.47
Rot. Bonds8

About methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate (PubChem CID 4090499) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
PubChem CID4090499
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namemethyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)c2ccc(NN=Cc3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C25H22N4O5/c1-33-24(31)20-7-3-17(4-8-20)15-26-28-22-13-11-19(12-14-22)23(30)29-27-16-18-5-9-21(10-6-18)25(32)34-2/h3-16,28H,1-2H3,(H,29,30)
InChIKeyQKDNLOXGWPQLCF-UHFFFAOYSA-N
XLogP3.47
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.47
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'}

Analyze methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]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

methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
CID 42998177
methyl 4-[[(2-methoxybenzoyl)hydrazinylidene]methyl]benzoate
CID 3669406
methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515
methyl 4-[[(3-bromo-4-hydroxybenzoyl)hydrazinylidene]methyl]benzoate
CID 4207457
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate (CID 4090499) is methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)c2ccc(NN=Cc3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate?
The InChIKey is QKDNLOXGWPQLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-24(31)20-7-3-17(4-8-20)15-26-28-22-13-11-19(12-14-22)23(30)29-27-16-18-5-9-21(10-6-18)25(32)34-2/h3-16,28H,1-2H3,(H,29,30).
What are the key properties of methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate has a molecular weight of 458.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4090499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).