[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

C22H16Cl2N2O4 — CID 110341009

IUPAC[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H16Cl2N2O4/c1-29-20-11-14(7-10-19(20)30-22(28)15-5-3-2-4-6-15)13-25-26-21(27)17-9-8-16(23)12-18(17)24/h2-13H,1H3,(H,26,27)/b25-13+
InChIKeyNOSPIFIYFPYGCV-DHRITJCHSA-N
MW443.29 g/mol
LogP4.99
Rot. Bonds6

About [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 110341009) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
PubChem CID110341009
Molecular FormulaC22H16Cl2N2O4
Molecular Weight443.29 g/mol
Exact Mass442.05
IUPAC Name[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H16Cl2N2O4/c1-29-20-11-14(7-10-19(20)30-22(28)15-5-3-2-4-6-15)13-25-26-21(27)17-9-8-16(23)12-18(17)24/h2-13H,1H3,(H,26,27)/b25-13+
InChIKeyNOSPIFIYFPYGCV-DHRITJCHSA-N
XLogP4.99
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4276953
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 110341009) is [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The InChIKey is NOSPIFIYFPYGCV-DHRITJCHSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c1-29-20-11-14(7-10-19(20)30-22(28)15-5-3-2-4-6-15)13-25-26-21(27)17-9-8-16(23)12-18(17)24/h2-13H,1H3,(H,26,27)/b25-13+.
What are the key properties of [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 443.29 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 110341009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).