4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid

C17H14N2O5 — CID 6883104

IUPAC4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H14N2O5/c20-16(13-5-6-14-15(9-13)24-8-7-23-14)19-18-10-11-1-3-12(4-2-11)17(21)22/h1-6,9-10H,7-8H2,(H,19,20)(H,21,22)/b18-10+
InChIKeyREDXWVFLODFVJW-VCHYOVAHSA-N
MW326.31 g/mol
LogP1.92
Rot. Bonds4

About 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid

4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid (PubChem CID 6883104) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid
PubChem CID6883104
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H14N2O5/c20-16(13-5-6-14-15(9-13)24-8-7-23-14)19-18-10-11-1-3-12(4-2-11)17(21)22/h1-6,9-10H,7-8H2,(H,19,20)(H,21,22)/b18-10+
InChIKeyREDXWVFLODFVJW-VCHYOVAHSA-N
XLogP1.92
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-(Benzyloxy)benzylidene)-4-hydroxybenzohydrazide
CID 6900270
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135576617
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
2-[(E)-{2-[(3,4-dimethoxyphenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 6906996
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303
N'-[(1E)-1-phenylethylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9616584
4-hydroxy-3-methoxy-N'-[(E)-(3-phenoxyphenyl)methylidene]benzohydrazide
CID 25237444
N'-[(1E)-(2-hydroxyphenyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 135628803

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid (CID 6883104) is 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid?
The InChIKey is REDXWVFLODFVJW-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16(13-5-6-14-15(9-13)24-8-7-23-14)19-18-10-11-1-3-12(4-2-11)17(21)22/h1-6,9-10H,7-8H2,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid?
4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6883104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).