1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene

C25H31NO8 — CID 68976724

About 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene

1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene (PubChem CID 68976724) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene.

Molecular Properties

• Compound Name: 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
• PubChem CID: 68976724
• Molecular Formula: C25H31NO8
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.20
• IUPAC Name: 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
• SMILES: COCOc1ccc(/C=C/c2cc(OCOC)c(CC=C(C)C)c(OCOC)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H31NO8/c1-18(2)6-10-21-24(33-16-30-4)13-20(14-25(21)34-17-31-5)8-7-19-9-11-23(32-15-29-3)22(12-19)26(27)28/h6-9,11-14H,10,15-17H2,1-5H3/b8-7+
• InChIKey: FFVNEJZRAQTIHW-BQYQJAHWSA-N
• XLogP: 5.22
• TPSA: 98.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene?

The IUPAC name of 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene (CID 68976724) is 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene.

What is the SMILES notation for 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene?

The canonical SMILES for 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene is COCOc1ccc(/C=C/c2cc(OCOC)c(CC=C(C)C)c(OCOC)c2)cc1[N+](=O)[O-].

What is the InChIKey of 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene?

The InChIKey is FFVNEJZRAQTIHW-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H31NO8/c1-18(2)6-10-21-24(33-16-30-4)13-20(14-25(21)34-17-31-5)8-7-19-9-11-23(32-15-29-3)22(12-19)26(27)28/h6-9,11-14H,10,15-17H2,1-5H3/b8-7+.

What are the key properties of 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene?

1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene has a molecular weight of 473.52 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene is sourced from PubChem (CID 68976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).