[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

C28H23ClN2O5 — CID 6246586

IUPAC[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C28H23ClN2O5/c1-2-34-21-14-11-20(12-15-21)28(33)36-25-16-13-19-7-3-4-8-22(19)23(25)17-30-31-27(32)18-35-26-10-6-5-9-24(26)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17-
InChIKeyRKXWGHLFDLROTO-LQNQUEJISA-N
MW502.95 g/mol
LogP5.64
Rot. Bonds9

About [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (PubChem CID 6246586) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
PubChem CID6246586
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C28H23ClN2O5/c1-2-34-21-14-11-20(12-15-21)28(33)36-25-16-13-19-7-3-4-8-22(19)23(25)17-30-31-27(32)18-35-26-10-6-5-9-24(26)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17-
InChIKeyRKXWGHLFDLROTO-LQNQUEJISA-N
XLogP5.64
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 4082807
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[(2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3794929
[1-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 5045105

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (CID 6246586) is [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)COc2ccccc2Cl)cc1.
What is the InChIKey of [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The InChIKey is RKXWGHLFDLROTO-LQNQUEJISA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-2-34-21-14-11-20(12-15-21)28(33)36-25-16-13-19-7-3-4-8-22(19)23(25)17-30-31-27(32)18-35-26-10-6-5-9-24(26)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17-.
What are the key properties of [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate has a molecular weight of 502.95 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 6246586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).