[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

C30H28N2O5 — CID 41145133

IUPAC[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C30H28N2O5/c1-4-35-27-17-22(18-31-32-28(33)19-36-29-20(2)9-7-10-21(29)3)15-16-26(27)37-30(34)25-14-8-12-23-11-5-6-13-24(23)25/h5-18H,4,19H2,1-3H3,(H,32,33)/b31-18-
InChIKeyHYWLDKVIRMYJTE-MNBJERMJSA-N
MW496.56 g/mol
LogP5.60
Rot. Bonds9

About [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (PubChem CID 41145133) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
PubChem CID41145133
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C30H28N2O5/c1-4-35-27-17-22(18-31-32-28(33)19-36-29-20(2)9-7-10-21(29)3)15-16-26(27)37-30(34)25-14-8-12-23-11-5-6-13-24(23)25/h5-18H,4,19H2,1-3H3,(H,32,33)/b31-18-
InChIKeyHYWLDKVIRMYJTE-MNBJERMJSA-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

[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
2-(2,6-dimethylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135419496
[2-ethoxy-4-[(Z)-[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6159384
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 3833210
[2-ethoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6116772
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 126023935
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1243915
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (CID 41145133) is [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is CCOc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is HYWLDKVIRMYJTE-MNBJERMJSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-4-35-27-17-22(18-31-32-28(33)19-36-29-20(2)9-7-10-21(29)3)15-16-26(27)37-30(34)25-14-8-12-23-11-5-6-13-24(23)25/h5-18H,4,19H2,1-3H3,(H,32,33)/b31-18-.
What are the key properties of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate 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 [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 41145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).