[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

C27H22N2O4 — CID 3420527

IUPAC[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c1-19-11-13-21(14-12-19)27(31)33-25-16-15-20-7-5-6-10-23(20)24(25)17-28-29-26(30)18-32-22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,29,30)
InChIKeyMPWMRZDLSKGOCL-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.90
Rot. Bonds7

About [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 3420527) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID3420527
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccccc2)cc1
InChIInChI=1S/C27H22N2O4/c1-19-11-13-21(14-12-19)27(31)33-25-16-15-20-7-5-6-10-23(20)24(25)17-28-29-26(30)18-32-22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,29,30)
InChIKeyMPWMRZDLSKGOCL-UHFFFAOYSA-N
XLogP4.90
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.90
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-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916
[1-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4147096
[1-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 3566599
[1-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
[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-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3794929
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4558748
[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-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (CID 3420527) is [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccccc2)cc1.
What is the InChIKey of [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is MPWMRZDLSKGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-19-11-13-21(14-12-19)27(31)33-25-16-15-20-7-5-6-10-23(20)24(25)17-28-29-26(30)18-32-22-8-3-2-4-9-22/h2-17H,18H2,1H3,(H,29,30).
What are the key properties of [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 438.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 3420527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).