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

C27H21N3O7 — CID 6027427

IUPAC[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C27H21N3O7/c1-16-20(8-5-9-22(16)30(34)35)27(33)37-24-11-10-17(12-25(24)36-2)15-28-29-26(32)21-13-18-6-3-4-7-19(18)14-23(21)31/h3-15,31H,1-2H3,(H,29,32)/b28-15-
InChIKeySUBMLFWGFYXARE-MBTHVWNTSA-N
MW499.48 g/mol
LogP4.75
Rot. Bonds7

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

[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (PubChem CID 6027427) has the molecular formula C27H21N3O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
PubChem CID6027427
Molecular FormulaC27H21N3O7
Molecular Weight499.48 g/mol
Exact Mass499.14
IUPAC Name[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C27H21N3O7/c1-16-20(8-5-9-22(16)30(34)35)27(33)37-24-11-10-17(12-25(24)36-2)15-28-29-26(32)21-13-18-6-3-4-7-19(18)14-23(21)31/h3-15,31H,1-2H3,(H,29,32)/b28-15-
InChIKeySUBMLFWGFYXARE-MBTHVWNTSA-N
XLogP4.75
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-2-methoxyphenyl] acetate
CID 1009993
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3128061
3-hydroxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3883204
3-hydroxy-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 146510329
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 5090384
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
3-hydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6906540
[4-[[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
CID 3740998

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate (CID 6027427) is [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is COc1cc(/C=N\NC(=O)c2cc3ccccc3cc2O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
The InChIKey is SUBMLFWGFYXARE-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H21N3O7/c1-16-20(8-5-9-22(16)30(34)35)27(33)37-24-11-10-17(12-25(24)36-2)15-28-29-26(32)21-13-18-6-3-4-7-19(18)14-23(21)31/h3-15,31H,1-2H3,(H,29,32)/b28-15-.
What are the key properties of [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate?
[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate has a molecular weight of 499.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 6027427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).