[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

C21H17ClN2O3 — CID 110340983

IUPAC[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3/c1-26-20-13-15(14-23-24-18-5-3-2-4-6-18)7-12-19(20)27-21(25)16-8-10-17(22)11-9-16/h2-14,24H,1H3/b23-14+
InChIKeyRKYATTBSBHVUIA-OEAKJJBVSA-N
MW380.83 g/mol
LogP5.01
Rot. Bonds6

About [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 110340983) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID110340983
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3/c1-26-20-13-15(14-23-24-18-5-3-2-4-6-18)7-12-19(20)27-21(25)16-8-10-17(22)11-9-16/h2-14,24H,1H3/b23-14+
InChIKeyRKYATTBSBHVUIA-OEAKJJBVSA-N
XLogP5.01
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.01
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-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] naphthalene-2-carboxylate
CID 20982245
[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341009
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate (CID 110340983) is [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is RKYATTBSBHVUIA-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-26-20-13-15(14-23-24-18-5-3-2-4-6-18)7-12-19(20)27-21(25)16-8-10-17(22)11-9-16/h2-14,24H,1H3/b23-14+.
What are the key properties of [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 380.83 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 110340983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).