[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate

C23H17N3O7 — CID 4611704

IUPAC[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O7/c27-22(21-14-31-19-3-1-2-4-20(19)33-21)25-24-13-15-5-11-18(12-6-15)32-23(28)16-7-9-17(10-8-16)26(29)30/h1-13,21H,14H2,(H,25,27)
InChIKeyQLMVFBLISKDXHY-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.10
Rot. Bonds6

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

[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate (PubChem CID 4611704) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
PubChem CID4611704
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O7/c27-22(21-14-31-19-3-1-2-4-20(19)33-21)25-24-13-15-5-11-18(12-6-15)32-23(28)16-7-9-17(10-8-16)26(29)30/h1-13,21H,14H2,(H,25,27)
InChIKeyQLMVFBLISKDXHY-UHFFFAOYSA-N
XLogP3.10
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 39358414
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3385476
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7514129
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate (CID 4611704) is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
The InChIKey is QLMVFBLISKDXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7/c27-22(21-14-31-19-3-1-2-4-20(19)33-21)25-24-13-15-5-11-18(12-6-15)32-23(28)16-7-9-17(10-8-16)26(29)30/h1-13,21H,14H2,(H,25,27).
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate?
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate has a molecular weight of 447.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 4611704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).