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

C25H17N3O6 — CID 3128054

IUPAC[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O6/c29-23-14-19-4-2-1-3-18(19)13-22(23)24(30)27-26-15-16-5-11-21(12-6-16)34-25(31)17-7-9-20(10-8-17)28(32)33/h1-15,29H,(H,27,30)
InChIKeyCTSUYTRUGGROAJ-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.44
Rot. Bonds6

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

[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 3128054) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID3128054
Molecular FormulaC25H17N3O6
Molecular Weight455.43 g/mol
Exact Mass455.11
IUPAC Name[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O6/c29-23-14-19-4-2-1-3-18(19)13-22(23)24(30)27-26-15-16-5-11-21(12-6-16)34-25(31)17-7-9-20(10-8-17)28(32)33/h1-15,29H,(H,27,30)
InChIKeyCTSUYTRUGGROAJ-UHFFFAOYSA-N
XLogP4.44
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3857538
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754
3-hydroxy-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 146510329
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919
3-hydroxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3883204
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[4-[[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233462
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 3128054) is [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is CTSUYTRUGGROAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6/c29-23-14-19-4-2-1-3-18(19)13-22(23)24(30)27-26-15-16-5-11-21(12-6-16)34-25(31)17-7-9-20(10-8-17)28(32)33/h1-15,29H,(H,27,30).
What are the key properties of [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 455.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3128054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).