[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C26H19ClN2O4 — CID 3566599

IUPAC[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H19ClN2O4/c27-20-10-6-11-21(15-20)32-17-25(30)29-28-16-23-22-12-5-4-7-18(22)13-14-24(23)33-26(31)19-8-2-1-3-9-19/h1-16H,17H2,(H,29,30)
InChIKeyGRGVRBQMIGMQMK-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.24
Rot. Bonds7

About [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 3566599) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
PubChem CID3566599
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H19ClN2O4/c27-20-10-6-11-21(15-20)32-17-25(30)29-28-16-23-22-12-5-4-7-18(22)13-14-24(23)33-26(31)19-8-2-1-3-9-19/h1-16H,17H2,(H,29,30)
InChIKeyGRGVRBQMIGMQMK-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

[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-chlorophenoxy)acetamide
CID 7334026
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5146534
[1-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6283945
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916
[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3563454
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 3566599) is [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is O=C(COc1cccc(Cl)c1)NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The InChIKey is GRGVRBQMIGMQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c27-20-10-6-11-21(15-20)32-17-25(30)29-28-16-23-22-12-5-4-7-18(22)13-14-24(23)33-26(31)19-8-2-1-3-9-19/h1-16H,17H2,(H,29,30).
What are the key properties of [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate 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 [1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 3566599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).