[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

C23H16ClN3O4 — CID 126098520

IUPAC[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClN3O4/c1-30-21-11-16(14-26-27-22(28)17-8-5-15(13-25)6-9-17)7-10-20(21)31-23(29)18-3-2-4-19(24)12-18/h2-12,14H,1H3,(H,27,28)/b26-14-
InChIKeyVYWIYSBUPYXXET-WGARJPEWSA-N
MW433.85 g/mol
LogP4.20
Rot. Bonds6

About [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (PubChem CID 126098520) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
PubChem CID126098520
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC Name[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H16ClN3O4/c1-30-21-11-16(14-26-27-22(28)17-8-5-15(13-25)6-9-17)7-10-20(21)31-23(29)18-3-2-4-19(24)12-18/h2-12,14H,1H3,(H,27,28)/b26-14-
InChIKeyVYWIYSBUPYXXET-WGARJPEWSA-N
XLogP4.20
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.20
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-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9175017
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[4-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061742
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (CID 126098520) is [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is COc1cc(/C=N\NC(=O)c2ccc(C#N)cc2)ccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The InChIKey is VYWIYSBUPYXXET-WGARJPEWSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c1-30-21-11-16(14-26-27-22(28)17-8-5-15(13-25)6-9-17)7-10-20(21)31-23(29)18-3-2-4-19(24)12-18/h2-12,14H,1H3,(H,27,28)/b26-14-.
What are the key properties of [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate has a molecular weight of 433.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is sourced from PubChem (CID 126098520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).