[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium

C23H19N3O7 — CID 144523426

IUPAC[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium
SMILESO=C(COc1ccccc1[NH2+][O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19N3O7/c27-22(13-30-19-7-2-1-6-18(19)26-29)25-24-12-15-4-3-5-17(10-15)33-23(28)16-8-9-20-21(11-16)32-14-31-20/h1-12H,13-14,26H2,(H,25,27)/b24-12+
InChIKeyXDEVXZFRFLEVGC-WYMPLXKRSA-N
MW449.42 g/mol
LogP1.86
Rot. Bonds8

About [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium

[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium (PubChem CID 144523426) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium
PubChem CID144523426
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium
SMILESO=C(COc1ccccc1[NH2+][O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19N3O7/c27-22(13-30-19-7-2-1-6-18(19)26-29)25-24-12-15-4-3-5-17(10-15)33-23(28)16-8-9-20-21(11-16)32-14-31-20/h1-12H,13-14,26H2,(H,25,27)/b24-12+
InChIKeyXDEVXZFRFLEVGC-WYMPLXKRSA-N
XLogP1.86
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-ethylphenoxy)acetamide
CID 19182935
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-tert-butylphenoxy)acetamide
CID 19165092
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 1377649
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium?
The IUPAC name of [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium (CID 144523426) is [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium.
What is the SMILES notation for [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium?
The canonical SMILES for [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium is O=C(COc1ccccc1[NH2+][O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium?
The InChIKey is XDEVXZFRFLEVGC-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H19N3O7/c27-22(13-30-19-7-2-1-6-18(19)26-29)25-24-12-15-4-3-5-17(10-15)33-23(28)16-8-9-20-21(11-16)32-14-31-20/h1-12H,13-14,26H2,(H,25,27)/b24-12+.
What are the key properties of [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium?
[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium has a molecular weight of 449.42 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium is sourced from PubChem (CID 144523426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).