[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C28H23ClN2O4 — CID 51060191

IUPAC[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1C
InChIInChI=1S/C28H23ClN2O4/c1-18-7-13-23(15-19(18)2)34-17-27(32)31-30-16-25-24-6-4-3-5-20(24)10-14-26(25)35-28(33)21-8-11-22(29)12-9-21/h3-16H,17H2,1-2H3,(H,31,32)/b30-16+
InChIKeyZRLDIXXAVBHQSS-OKCVXOCRSA-N
MW486.96 g/mol
LogP5.86
Rot. Bonds7

About [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 51060191) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID51060191
Molecular FormulaC28H23ClN2O4
Molecular Weight486.96 g/mol
Exact Mass486.13
IUPAC Name[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESCc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1C
InChIInChI=1S/C28H23ClN2O4/c1-18-7-13-23(15-19(18)2)34-17-27(32)31-30-16-25-24-6-4-3-5-20(24)10-14-26(25)35-28(33)21-8-11-22(29)12-9-21/h3-16H,17H2,1-2H3,(H,31,32)/b30-16+
InChIKeyZRLDIXXAVBHQSS-OKCVXOCRSA-N
XLogP5.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.86
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

[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 3566599
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190730
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 51060191) is [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is Cc1ccc(OCC(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1C.
What is the InChIKey of [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is ZRLDIXXAVBHQSS-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H23ClN2O4/c1-18-7-13-23(15-19(18)2)34-17-27(32)31-30-16-25-24-6-4-3-5-20(24)10-14-26(25)35-28(33)21-8-11-22(29)12-9-21/h3-16H,17H2,1-2H3,(H,31,32)/b30-16+.
What are the key properties of [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 486.96 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 51060191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).