[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate

C27H22N2O4 — CID 3513303

IUPAC[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-2-32-25-17-19(15-16-24(25)33-27(31)21-10-4-3-5-11-21)18-28-29-26(30)23-14-8-12-20-9-6-7-13-22(20)23/h3-18H,2H2,1H3,(H,29,30)
InChIKeySDEYELWKFKLQOS-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.22
Rot. Bonds7

About [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate

[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate (PubChem CID 3513303) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
PubChem CID3513303
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O4/c1-2-32-25-17-19(15-16-24(25)33-27(31)21-10-4-3-5-11-21)18-28-29-26(30)23-14-8-12-20-9-6-7-13-22(20)23/h3-18H,2H2,1H3,(H,29,30)
InChIKeySDEYELWKFKLQOS-UHFFFAOYSA-N
XLogP5.22
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.22
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

[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[2-ethoxy-4-[(Z)-[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6159384
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[2-ethoxy-4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3320878

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate (CID 3513303) is [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate is CCOc1cc(C=NNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is SDEYELWKFKLQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-2-32-25-17-19(15-16-24(25)33-27(31)21-10-4-3-5-11-21)18-28-29-26(30)23-14-8-12-20-9-6-7-13-22(20)23/h3-18H,2H2,1H3,(H,29,30).
What are the key properties of [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate?
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 438.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 3513303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).