[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H19ClN2O5 — CID 3793766

IUPAC[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C23H19ClN2O5/c1-29-20-11-8-16(13-21(20)30-2)22(27)26-25-14-15-6-9-19(10-7-15)31-23(28)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,26,27)
InChIKeyNZFWAJUMCJMZGQ-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.34
Rot. Bonds7

About [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 3793766) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID3793766
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCOc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C23H19ClN2O5/c1-29-20-11-8-16(13-21(20)30-2)22(27)26-25-14-15-6-9-19(10-7-15)31-23(28)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,26,27)
InChIKeyNZFWAJUMCJMZGQ-UHFFFAOYSA-N
XLogP4.34
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 126098520
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 3793766) is [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is COc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1OC.
What is the InChIKey of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is NZFWAJUMCJMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-29-20-11-8-16(13-21(20)30-2)22(27)26-25-14-15-6-9-19(10-7-15)31-23(28)17-4-3-5-18(24)12-17/h3-14H,1-2H3,(H,26,27).
What are the key properties of [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 438.87 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 3793766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).