(E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one

C31H25F2NO2 — CID 6080529

About (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 6080529) has the molecular formula C31H25F2NO2 and a molecular weight of 481.54 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
• PubChem CID: 6080529
• Molecular Formula: C31H25F2NO2
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.19
• IUPAC Name: (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
• SMILES: CC1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H25F2NO2/c1-21-19-25-11-5-7-13-28(25)34(21)30(35)27(20-26-12-6-8-14-29(26)36-31(32)33)24-17-15-23(16-18-24)22-9-3-2-4-10-22/h2-18,20-21,31H,19H2,1H3/b27-20+
• InChIKey: BXUHGAMBTTXAAH-NHFJDJAPSA-N
• XLogP: 7.47
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (CID 6080529) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is CC1Cc2ccccc2N1C(=O)/C(=C/c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?

The InChIKey is BXUHGAMBTTXAAH-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H25F2NO2/c1-21-19-25-11-5-7-13-28(25)34(21)30(35)27(20-26-12-6-8-14-29(26)36-31(32)33)24-17-15-23(16-18-24)22-9-3-2-4-10-22/h2-18,20-21,31H,19H2,1H3/b27-20+.

What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?

(E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 481.54 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6080529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).