[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

C27H21ClN2O4 — CID 3563454

IUPAC[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1
InChIInChI=1S/C27H21ClN2O4/c1-18-7-6-9-20(15-18)33-17-26(31)30-29-16-23-21-10-3-2-8-19(21)13-14-25(23)34-27(32)22-11-4-5-12-24(22)28/h2-16H,17H2,1H3,(H,30,31)
InChIKeyHIEDZQLZFROOSQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.55
Rot. Bonds7

About [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 3563454) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID3563454
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1
InChIInChI=1S/C27H21ClN2O4/c1-18-7-6-9-20(15-18)33-17-26(31)30-29-16-23-21-10-3-2-8-19(21)13-14-25(23)34-27(32)22-11-4-5-12-24(22)28/h2-16H,17H2,1H3,(H,30,31)
InChIKeyHIEDZQLZFROOSQ-UHFFFAOYSA-N
XLogP5.55
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.55
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-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143
[1-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6164462
[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034977
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 3566599
[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-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4200719
[1-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3574672

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 3563454) is [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is Cc1cccc(OCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)c1.
What is the InChIKey of [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is HIEDZQLZFROOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-18-7-6-9-20(15-18)33-17-26(31)30-29-16-23-21-10-3-2-8-19(21)13-14-25(23)34-27(32)22-11-4-5-12-24(22)28/h2-16H,17H2,1H3,(H,30,31).
What are the key properties of [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 472.93 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 3563454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).