[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C26H19ClN2O3 — CID 126230821

IUPAC[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O3/c1-17-9-11-19(12-10-17)26(31)32-24-14-13-21(27)15-20(24)16-28-29-25(30)23-8-4-6-18-5-2-3-7-22(18)23/h2-16H,1H3,(H,29,30)/b28-16+
InChIKeyLIXIUHUNHWMNCK-LQKURTRISA-N
MW442.90 g/mol
LogP5.78
Rot. Bonds5

About [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 126230821) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID126230821
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC Name[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O3/c1-17-9-11-19(12-10-17)26(31)32-24-14-13-21(27)15-20(24)16-28-29-25(30)23-8-4-6-18-5-2-3-7-22(18)23/h2-16H,1H3,(H,29,30)/b28-16+
InChIKeyLIXIUHUNHWMNCK-LQKURTRISA-N
XLogP5.78
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147130
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126232899
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 126230821) is [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Cl)cc2/C=N/NC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is LIXIUHUNHWMNCK-LQKURTRISA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-17-9-11-19(12-10-17)26(31)32-24-14-13-21(27)15-20(24)16-28-29-25(30)23-8-4-6-18-5-2-3-7-22(18)23/h2-16H,1H3,(H,29,30)/b28-16+.
What are the key properties of [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 442.90 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126230821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).