[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C25H21N3O8 — CID 6300880

IUPAC[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O8/c1-2-33-22-13-16(3-9-21(22)36-25(30)17-4-7-19(8-5-17)28(31)32)15-26-27-24(29)18-6-10-20-23(14-18)35-12-11-34-20/h3-10,13-15H,2,11-12H2,1H3,(H,27,29)/b26-15-
InChIKeyHTQMHONCMOVXLQ-YSMPRRRNSA-N
MW491.46 g/mol
LogP3.75
Rot. Bonds8

About [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 6300880) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
PubChem CID6300880
Molecular FormulaC25H21N3O8
Molecular Weight491.46 g/mol
Exact Mass491.13
IUPAC Name[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N3O8/c1-2-33-22-13-16(3-9-21(22)36-25(30)17-4-7-19(8-5-17)28(31)32)15-26-27-24(29)18-6-10-20-23(14-18)35-12-11-34-20/h3-10,13-15H,2,11-12H2,1H3,(H,27,29)/b26-15-
InChIKeyHTQMHONCMOVXLQ-YSMPRRRNSA-N
XLogP3.75
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126225001
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 6300880) is [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(/C=N\NC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The InChIKey is HTQMHONCMOVXLQ-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H21N3O8/c1-2-33-22-13-16(3-9-21(22)36-25(30)17-4-7-19(8-5-17)28(31)32)15-26-27-24(29)18-6-10-20-23(14-18)35-12-11-34-20/h3-10,13-15H,2,11-12H2,1H3,(H,27,29)/b26-15-.
What are the key properties of [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate has a molecular weight of 491.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 6300880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).