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

C18H16N2O6 — CID 6888285

IUPAC2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O6/c21-17(22)11-26-14-4-2-1-3-13(14)10-19-20-18(23)12-5-6-15-16(9-12)25-8-7-24-15/h1-6,9-10H,7-8,11H2,(H,20,23)(H,21,22)/b19-10+
InChIKeySNGGLTVQSLOMHW-VXLYETTFSA-N
MW356.33 g/mol
LogP1.69
Rot. Bonds6

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

2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 6888285) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID6888285
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O6/c21-17(22)11-26-14-4-2-1-3-13(14)10-19-20-18(23)12-5-6-15-16(9-12)25-8-7-24-15/h1-6,9-10H,7-8,11H2,(H,20,23)(H,21,22)/b19-10+
InChIKeySNGGLTVQSLOMHW-VXLYETTFSA-N
XLogP1.69
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
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
4-{(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)hydrazinylidene]methyl}benzoic acid
CID 6883104
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117
{2-[(Z)-{2-[(4-fluorophenyl)carbonyl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 6904640
Benzoic acid 2-[(4-methoxy-benzoyl)-hydrazonomethyl]-phenyl ester
CID 9558377
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (CID 6888285) is 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is SNGGLTVQSLOMHW-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(22)11-26-14-4-2-1-3-13(14)10-19-20-18(23)12-5-6-15-16(9-12)25-8-7-24-15/h1-6,9-10H,7-8,11H2,(H,20,23)(H,21,22)/b19-10+.
What are the key properties of 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 356.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6888285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).