(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one

C31H30F3NO3 — CID 158711999

About (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 158711999) has the molecular formula C31H30F3NO3 and a molecular weight of 521.58 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
• PubChem CID: 158711999
• Molecular Formula: C31H30F3NO3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
• SMILES: O=C(/C=C/c1ccc(CN(CCOc2ccc(C(F)(F)F)cc2)CCC2=CCc3ccccc32)cc1)CO
• InChI: InChI=1S/C31H30F3NO3/c32-31(33,34)27-12-15-29(16-13-27)38-20-19-35(18-17-26-11-10-25-3-1-2-4-30(25)26)21-24-7-5-23(6-8-24)9-14-28(37)22-36/h1-9,11-16,36H,10,17-22H2/b14-9+
• InChIKey: IIVOCDLJRIGEED-NTEUORMPSA-N
• XLogP: 6.19
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one (CID 158711999) is (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one is O=C(/C=C/c1ccc(CN(CCOc2ccc(C(F)(F)F)cc2)CCC2=CCc3ccccc32)cc1)CO.

What is the InChIKey of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one?

The InChIKey is IIVOCDLJRIGEED-NTEUORMPSA-N. The full InChI is InChI=1S/C31H30F3NO3/c32-31(33,34)27-12-15-29(16-13-27)38-20-19-35(18-17-26-11-10-25-3-1-2-4-30(25)26)21-24-7-5-23(6-8-24)9-14-28(37)22-36/h1-9,11-16,36H,10,17-22H2/b14-9+.

What are the key properties of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one?

(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 521.58 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158711999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).