[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C27H22N2O5 — CID 3857538

IUPAC[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1
InChIInChI=1S/C27H22N2O5/c1-2-33-22-13-9-19(10-14-22)27(32)34-23-11-7-18(8-12-23)17-28-29-26(31)24-15-20-5-3-4-6-21(20)16-25(24)30/h3-17,30H,2H2,1H3,(H,29,31)
InChIKeyRGYZEVJLHXTBCT-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.93
Rot. Bonds7

About [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3857538) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID3857538
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1
InChIInChI=1S/C27H22N2O5/c1-2-33-22-13-9-19(10-14-22)27(32)34-23-11-7-18(8-12-23)17-28-29-26(31)24-15-20-5-3-4-6-21(20)16-25(24)30/h3-17,30H,2H2,1H3,(H,29,31)
InChIKeyRGYZEVJLHXTBCT-UHFFFAOYSA-N
XLogP4.93
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'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-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
3-hydroxy-N-[(Z)-(4-propoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6027421
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 45054603
3-hydroxy-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6902774
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3742555
3-hydroxy-N-[(4-prop-2-ynoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 4664333
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 3857538) is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2)cc1.
What is the InChIKey of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is RGYZEVJLHXTBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-2-33-22-13-9-19(10-14-22)27(32)34-23-11-7-18(8-12-23)17-28-29-26(31)24-15-20-5-3-4-6-21(20)16-25(24)30/h3-17,30H,2H2,1H3,(H,29,31).
What are the key properties of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 454.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3857538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).