(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C26H20Cl2N2O3 — CID 6295382

About (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 6295382) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• PubChem CID: 6295382
• Molecular Formula: C26H20Cl2N2O3
• Molecular Weight: 479.36 g/mol
• Exact Mass: 478.09
• IUPAC Name: (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H20Cl2N2O3/c1-32-25-14-17(7-9-24(25)33-16-18-6-8-21(27)22(28)13-18)12-20(15-29)26(31)30-11-10-19-4-2-3-5-23(19)30/h2-9,12-14H,10-11,16H2,1H3/b20-12+
• InChIKey: KPRDTNCTOVHCAA-UDWIEESQSA-N
• XLogP: 6.08
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 6295382) is (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The InChIKey is KPRDTNCTOVHCAA-UDWIEESQSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c1-32-25-14-17(7-9-24(25)33-16-18-6-8-21(27)22(28)13-18)12-20(15-29)26(31)30-11-10-19-4-2-3-5-23(19)30/h2-9,12-14H,10-11,16H2,1H3/b20-12+.

What are the key properties of (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

(E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 479.36 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6295382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).