[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

C26H19ClN2O4 — CID 3688388

IUPAC[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O4/c27-23-10-3-4-11-24(23)32-17-25(30)29-28-16-18-12-14-20(15-13-18)33-26(31)22-9-5-7-19-6-1-2-8-21(19)22/h1-16H,17H2,(H,29,30)
InChIKeyOSRHWQBVGRDPRD-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.24
Rot. Bonds7

About [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 3688388) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
PubChem CID3688388
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESO=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O4/c27-23-10-3-4-11-24(23)32-17-25(30)29-28-16-18-12-14-20(15-13-18)33-26(31)22-9-5-7-19-6-1-2-8-21(19)22/h1-16H,17H2,(H,29,30)
InChIKeyOSRHWQBVGRDPRD-UHFFFAOYSA-N
XLogP5.24
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.24
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)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6036518
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3864997
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3481729
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 4090058
2-naphthalen-1-yloxy-N-[[4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3274359
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3513116
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3649367
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 3688388) is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is O=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is OSRHWQBVGRDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c27-23-10-3-4-11-24(23)32-17-25(30)29-28-16-18-12-14-20(15-13-18)33-26(31)22-9-5-7-19-6-1-2-8-21(19)22/h1-16H,17H2,(H,29,30).
What are the key properties of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).