[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C22H15Cl2FN2O4 — CID 4290172

IUPAC[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2F)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2FN2O4/c1-30-20-10-13(12-26-27-21(28)16-4-2-3-5-18(16)25)6-9-19(20)31-22(29)15-8-7-14(23)11-17(15)24/h2-12H,1H3,(H,27,28)
InChIKeyPWUBACHPIRBUDC-UHFFFAOYSA-N
MW461.28 g/mol
LogP5.12
Rot. Bonds6

About [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 4290172) has the molecular formula C22H15Cl2FN2O4 and a molecular weight of 461.28 g/mol. Its IUPAC name is [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID4290172
Molecular FormulaC22H15Cl2FN2O4
Molecular Weight461.28 g/mol
Exact Mass460.04
IUPAC Name[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2F)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2FN2O4/c1-30-20-10-13(12-26-27-21(28)16-4-2-3-5-18(16)25)6-9-19(20)31-22(29)15-8-7-14(23)11-17(15)24/h2-12H,1H3,(H,27,28)
InChIKeyPWUBACHPIRBUDC-UHFFFAOYSA-N
XLogP5.12
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 55.12
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-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009
[4-[(Z)-[(2-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4276953
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860
2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[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-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 4290172) is [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2ccccc2F)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is PWUBACHPIRBUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O4/c1-30-20-10-13(12-26-27-21(28)16-4-2-3-5-18(16)25)6-9-19(20)31-22(29)15-8-7-14(23)11-17(15)24/h2-12H,1H3,(H,27,28).
What are the key properties of [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 461.28 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4290172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).