4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole

C17H15NO6 — CID 10969539

IUPAC4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-21-14-6-5-11(7-13(14)18(19)20)3-4-12-8-15(22-2)17-16(9-12)23-10-24-17/h3-9H,10H2,1-2H3/b4-3-
InChIKeyIMOUFFWLCQQZJG-ARJAWSKDSA-N
MW329.31 g/mol
LogP3.51
Rot. Bonds5

About 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole

4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole (PubChem CID 10969539) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole
PubChem CID10969539
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-21-14-6-5-11(7-13(14)18(19)20)3-4-12-8-15(22-2)17-16(9-12)23-10-24-17/h3-9H,10H2,1-2H3/b4-3-
InChIKeyIMOUFFWLCQQZJG-ARJAWSKDSA-N
XLogP3.51
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole (CID 10969539) is 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole is COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole?
The InChIKey is IMOUFFWLCQQZJG-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H15NO6/c1-21-14-6-5-11(7-13(14)18(19)20)3-4-12-8-15(22-2)17-16(9-12)23-10-24-17/h3-9H,10H2,1-2H3/b4-3-.
What are the key properties of 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole?
4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole has a molecular weight of 329.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 10969539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).