2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine

C28H19N3O3 — CID 3502414

IUPAC2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine
SMILESc1ccc(/N=N/c2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1
InChIInChI=1S/C28H19N3O3/c1-2-6-21(7-3-1)30-31-22-13-11-20(12-14-22)29-24-17-27(34-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)33-18-32-26/h1-17H,18H2/b29-24+,31-30+
InChIKeyWEXRKUAGIUNNNX-HHPGTFMQSA-N
MW445.48 g/mol
LogP7.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine

2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine (PubChem CID 3502414) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine
PubChem CID3502414
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine
SMILESc1ccc(/N=N/c2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1
InChIInChI=1S/C28H19N3O3/c1-2-6-21(7-3-1)30-31-22-13-11-20(12-14-22)29-24-17-27(34-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)33-18-32-26/h1-17H,18H2/b29-24+,31-30+
InChIKeyWEXRKUAGIUNNNX-HHPGTFMQSA-N
XLogP7.48
TPSA68.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine (CID 3502414) is 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine is c1ccc(/N=N/c2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine?
The InChIKey is WEXRKUAGIUNNNX-HHPGTFMQSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-2-6-21(7-3-1)30-31-22-13-11-20(12-14-22)29-24-17-27(34-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)33-18-32-26/h1-17H,18H2/b29-24+,31-30+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine?
2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine has a molecular weight of 445.48 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(4-phenyldiazenylphenyl)chromen-4-imine is sourced from PubChem (CID 3502414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).