(E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C31H32N2O4 — CID 6290526

About (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

(E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 6290526) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• PubChem CID: 6290526
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• SMILES: CCC(C)c1ccccc1OCCOc1ccc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc1OC
• InChI: InChI=1S/C31H32N2O4/c1-4-22(2)26-10-6-8-12-28(26)36-17-18-37-29-14-13-23(20-30(29)35-3)19-25(21-32)31(34)33-16-15-24-9-5-7-11-27(24)33/h5-14,19-20,22H,4,15-18H2,1-3H3/b25-19+
• InChIKey: ZTVMXWYRVGDQAR-NCELDCMTSA-N
• XLogP: 6.16
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 6290526) is (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is CCC(C)c1ccccc1OCCOc1ccc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc1OC.

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

The InChIKey is ZTVMXWYRVGDQAR-NCELDCMTSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-22(2)26-10-6-8-12-28(26)36-17-18-37-29-14-13-23(20-30(29)35-3)19-25(21-32)31(34)33-16-15-24-9-5-7-11-27(24)33/h5-14,19-20,22H,4,15-18H2,1-3H3/b25-19+.

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

(E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 496.61 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6290526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).