[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C23H18Cl2N2O4 — CID 4243627

IUPAC[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-14-4-3-5-16(10-14)22(28)27-26-13-15-6-9-20(21(11-15)30-2)31-23(29)17-7-8-18(24)19(25)12-17/h3-13H,1-2H3,(H,27,28)
InChIKeyCRMFPEVGBKJJOQ-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.29
Rot. Bonds6

About [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 4243627) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID4243627
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-14-4-3-5-16(10-14)22(28)27-26-13-15-6-9-20(21(11-15)30-2)31-23(29)17-7-8-18(24)19(25)12-17/h3-13H,1-2H3,(H,27,28)
InChIKeyCRMFPEVGBKJJOQ-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

[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4247681
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126228069
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126229300

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 4243627) is [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is CRMFPEVGBKJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-14-4-3-5-16(10-14)22(28)27-26-13-15-6-9-20(21(11-15)30-2)31-23(29)17-7-8-18(24)19(25)12-17/h3-13H,1-2H3,(H,27,28).
What are the key properties of [2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-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-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4243627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).