[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C28H25N3O4 — CID 6142763

IUPAC[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-2-34-26-16-20(12-15-25(26)35-28(33)22-9-4-3-5-10-22)18-30-31-27(32)19-29-24-14-13-21-8-6-7-11-23(21)17-24/h3-18,29H,2,19H2,1H3,(H,31,32)/b30-18-
InChIKeyBJCGBZISRKAINB-YKQZZPSBSA-N
MW467.53 g/mol
LogP5.02
Rot. Bonds9

About [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6142763) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6142763
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-2-34-26-16-20(12-15-25(26)35-28(33)22-9-4-3-5-10-22)18-30-31-27(32)19-29-24-14-13-21-8-6-7-11-23(21)17-24/h3-18,29H,2,19H2,1H3,(H,31,32)/b30-18-
InChIKeyBJCGBZISRKAINB-YKQZZPSBSA-N
XLogP5.02
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
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-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6282018
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3650653
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6142763) is [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(/C=N\NC(=O)CNc2ccc3ccccc3c2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is BJCGBZISRKAINB-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-2-34-26-16-20(12-15-25(26)35-28(33)22-9-4-3-5-10-22)18-30-31-27(32)19-29-24-14-13-21-8-6-7-11-23(21)17-24/h3-18,29H,2,19H2,1H3,(H,31,32)/b30-18-.
What are the key properties of [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 467.53 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6142763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).