[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C22H15Cl3N2O4 — CID 3670411

IUPAC[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15Cl3N2O4/c1-30-20-10-13(12-26-27-21(28)14-7-8-17(24)18(25)11-14)6-9-19(20)31-22(29)15-4-2-3-5-16(15)23/h2-12H,1H3,(H,27,28)
InChIKeyYPQUKFSZDWACGV-UHFFFAOYSA-N
MW477.73 g/mol
LogP5.64
Rot. Bonds6

About [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 3670411) has the molecular formula C22H15Cl3N2O4 and a molecular weight of 477.73 g/mol. Its IUPAC name is [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID3670411
Molecular FormulaC22H15Cl3N2O4
Molecular Weight477.73 g/mol
Exact Mass476.01
IUPAC Name[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15Cl3N2O4/c1-30-20-10-13(12-26-27-21(28)14-7-8-17(24)18(25)11-14)6-9-19(20)31-22(29)15-4-2-3-5-16(15)23/h2-12H,1H3,(H,27,28)
InChIKeyYPQUKFSZDWACGV-UHFFFAOYSA-N
XLogP5.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 55.64
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-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3565746
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
5-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 94849130
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4276953
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 3670411) is [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is YPQUKFSZDWACGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O4/c1-30-20-10-13(12-26-27-21(28)14-7-8-17(24)18(25)11-14)6-9-19(20)31-22(29)15-4-2-3-5-16(15)23/h2-12H,1H3,(H,27,28).
What are the key properties of [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 477.73 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 3670411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).