4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene

C26H25NO5 — CID 23031101

About 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene

4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (PubChem CID 23031101) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
• PubChem CID: 23031101
• Molecular Formula: C26H25NO5
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.17
• IUPAC Name: 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
• SMILES: COc1cccc(/C=C/c2cc(Oc3c(C)cc([N+](=O)[O-])c4c3CCC4)ccc2OC)c1
• InChI: InChI=1S/C26H25NO5/c1-17-14-24(27(28)29)22-8-5-9-23(22)26(17)32-21-12-13-25(31-3)19(16-21)11-10-18-6-4-7-20(15-18)30-2/h4,6-7,10-16H,5,8-9H2,1-3H3/b11-10+
• InChIKey: MGMWXUFFSHKDEO-ZHACJKMWSA-N
• XLogP: 6.37
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?

The IUPAC name of 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (CID 23031101) is 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.

What is the SMILES notation for 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?

The canonical SMILES for 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is COc1cccc(/C=C/c2cc(Oc3c(C)cc([N+](=O)[O-])c4c3CCC4)ccc2OC)c1.

What is the InChIKey of 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?

The InChIKey is MGMWXUFFSHKDEO-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H25NO5/c1-17-14-24(27(28)29)22-8-5-9-23(22)26(17)32-21-12-13-25(31-3)19(16-21)11-10-18-6-4-7-20(15-18)30-2/h4,6-7,10-16H,5,8-9H2,1-3H3/b11-10+.

What are the key properties of 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?

4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene has a molecular weight of 431.49 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is sourced from PubChem (CID 23031101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).