[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate

C22H23ClN2O4 — CID 51061045

IUPAC[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4/c1-28-20-13-15(14-24-25-21(26)16-5-3-2-4-6-16)7-12-19(20)29-22(27)17-8-10-18(23)11-9-17/h7-14,16H,2-6H2,1H3,(H,25,26)/b24-14+
InChIKeyKYKYKSVKTYROOC-ZVHZXABRSA-N
MW414.89 g/mol
LogP4.60
Rot. Bonds6

About [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 51061045) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID51061045
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)C2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4/c1-28-20-13-15(14-24-25-21(26)16-5-3-2-4-6-16)7-12-19(20)29-22(27)17-8-10-18(23)11-9-17/h7-14,16H,2-6H2,1H3,(H,25,26)/b24-14+
InChIKeyKYKYKSVKTYROOC-ZVHZXABRSA-N
XLogP4.60
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.60
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)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
methyl 4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]benzoate
CID 6020609
N-[(Z)-(4-chlorophenyl)methylideneamino]cyclohexanecarboxamide
CID 5427449
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 4304514

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 51061045) is [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=N/NC(=O)C2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is KYKYKSVKTYROOC-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-28-20-13-15(14-24-25-21(26)16-5-3-2-4-6-16)7-12-19(20)29-22(27)17-8-10-18(23)11-9-17/h7-14,16H,2-6H2,1H3,(H,25,26)/b24-14+.
What are the key properties of [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 414.89 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 51061045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).