[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

C30H28N2O5 — CID 3408916

IUPAC[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H28N2O5/c1-4-35-24-14-10-23(11-15-24)30(34)37-28-16-12-22-7-5-6-8-26(22)27(28)18-31-32-29(33)19-36-25-13-9-20(2)21(3)17-25/h5-18H,4,19H2,1-3H3,(H,32,33)
InChIKeyLOAVDGRYMWGEPD-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.60
Rot. Bonds9

About [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (PubChem CID 3408916) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
PubChem CID3408916
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H28N2O5/c1-4-35-24-14-10-23(11-15-24)30(34)37-28-16-12-22-7-5-6-8-26(22)27(28)18-31-32-29(33)19-36-25-13-9-20(2)21(3)17-25/h5-18H,4,19H2,1-3H3,(H,32,33)
InChIKeyLOAVDGRYMWGEPD-UHFFFAOYSA-N
XLogP5.60
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.60
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-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 51060191
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[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-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3422848
[1-[[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 5045105
[1-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3361671
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5334294
[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
[4-bromo-2-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6147330

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (CID 3408916) is [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The InChIKey is LOAVDGRYMWGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-4-35-24-14-10-23(11-15-24)30(34)37-28-16-12-22-7-5-6-8-26(22)27(28)18-31-32-29(33)19-36-25-13-9-20(2)21(3)17-25/h5-18H,4,19H2,1-3H3,(H,32,33).
What are the key properties of [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate has a molecular weight of 496.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 3408916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).