[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H18Cl2N2O4 — CID 4276953

IUPAC[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2N2O4/c1-14-3-6-16(7-4-14)22(28)27-26-13-15-5-10-20(21(11-15)30-2)31-23(29)18-9-8-17(24)12-19(18)25/h3-13H,1-2H3,(H,27,28)
InChIKeyLSOZREWPFPSQAY-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.29
Rot. Bonds6

About [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4276953) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4276953
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2N2O4/c1-14-3-6-16(7-4-14)22(28)27-26-13-15-5-10-20(21(11-15)30-2)31-23(29)18-9-8-17(24)12-19(18)25/h3-13H,1-2H3,(H,27,28)
InChIKeyLSOZREWPFPSQAY-UHFFFAOYSA-N
XLogP5.29
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.29
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-chloro-4-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 41002107
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126228656
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300
[2-methoxy-4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3516860
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009
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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4276953) is [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is LSOZREWPFPSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-14-3-6-16(7-4-14)22(28)27-26-13-15-5-10-20(21(11-15)30-2)31-23(29)18-9-8-17(24)12-19(18)25/h3-13H,1-2H3,(H,27,28).
What are the key properties of [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 457.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).