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

C23H22F3NO2 — CID 162103398

IUPAC(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CNCCC2=C(C(F)(F)F)Cc3ccccc32)cc1)CO
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)22-13-18-3-1-2-4-20(18)21(22)11-12-27-14-17-7-5-16(6-8-17)9-10-19(29)15-28/h1-10,27-28H,11-15H2/b10-9+
InChIKeyZFELPUIRCLMISO-MDZDMXLPSA-N
MW401.43 g/mol
LogP4.31
Rot. Bonds8

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

(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one (PubChem CID 162103398) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
PubChem CID162103398
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CNCCC2=C(C(F)(F)F)Cc3ccccc32)cc1)CO
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)22-13-18-3-1-2-4-20(18)21(22)11-12-27-14-17-7-5-16(6-8-17)9-10-19(29)15-28/h1-10,27-28H,11-15H2/b10-9+
InChIKeyZFELPUIRCLMISO-MDZDMXLPSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
CID 157362572
(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
(E)-4-[4-[[cyclohexyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 158007970
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
CID 157378008
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]pyridine-3-carboxamide
CID 160936298
1-[2-[[3-[2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]ethyl]-1H-indol-5-yl]oxy]ethyl]imidazolidin-2-one
CID 157485412
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one (CID 162103398) is (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one is O=C(/C=C/c1ccc(CNCCC2=C(C(F)(F)F)Cc3ccccc32)cc1)CO.
What is the InChIKey of (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
The InChIKey is ZFELPUIRCLMISO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22F3NO2/c24-23(25,26)22-13-18-3-1-2-4-20(18)21(22)11-12-27-14-17-7-5-16(6-8-17)9-10-19(29)15-28/h1-10,27-28H,11-15H2/b10-9+.
What are the key properties of (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one has a molecular weight of 401.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[[2-[2-(trifluoromethyl)-3H-inden-1-yl]ethylamino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 162103398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).