5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene

C28H27NO8 — CID 142190458

About 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene

5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene (PubChem CID 142190458) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene.

Molecular Properties

• Compound Name: 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
• PubChem CID: 142190458
• Molecular Formula: C28H27NO8
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.17
• IUPAC Name: 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(Oc1ccc([N+](=O)[O-])cc1)=C1CC1
• InChI: InChI=1S/C28H27NO8/c1-32-23-14-7-18(5-6-19-16-25(33-2)27(35-4)26(17-19)34-3)15-24(23)37-28(20-8-9-20)36-22-12-10-21(11-13-22)29(30)31/h5-7,10-17H,8-9H2,1-4H3/b6-5-
• InChIKey: FWJNJBXXPSDPJC-WAYWQWQTSA-N
• XLogP: 6.26
• TPSA: 98.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene?

The IUPAC name of 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene (CID 142190458) is 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene.

What is the SMILES notation for 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene?

The canonical SMILES for 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(Oc1ccc([N+](=O)[O-])cc1)=C1CC1.

What is the InChIKey of 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene?

The InChIKey is FWJNJBXXPSDPJC-WAYWQWQTSA-N. The full InChI is InChI=1S/C28H27NO8/c1-32-23-14-7-18(5-6-19-16-25(33-2)27(35-4)26(17-19)34-3)15-24(23)37-28(20-8-9-20)36-22-12-10-21(11-13-22)29(30)31/h5-7,10-17H,8-9H2,1-4H3/b6-5-.

What are the key properties of 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene?

5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene has a molecular weight of 505.52 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-[3-[cyclopropylidene-(4-nitrophenoxy)methoxy]-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 142190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).