(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

C20H22FNO2 — CID 110177563

IUPAC(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1cccc(F)c1)C(O)c1ccccc1
InChIInChI=1S/C20H22FNO2/c1-15(20(24)17-7-3-2-4-8-17)22-13-12-19(23)11-10-16-6-5-9-18(21)14-16/h2-11,14-15,20,22,24H,12-13H2,1H3/b11-10+
InChIKeyKKNDVHFCCRTCPR-ZHACJKMWSA-N
MW327.40 g/mol
LogP3.51
Rot. Bonds8

About (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one

(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (PubChem CID 110177563) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
PubChem CID110177563
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
SMILESCC(NCCC(=O)/C=C/c1cccc(F)c1)C(O)c1ccccc1
InChIInChI=1S/C20H22FNO2/c1-15(20(24)17-7-3-2-4-8-17)22-13-12-19(23)11-10-16-6-5-9-18(21)14-16/h2-11,14-15,20,22,24H,12-13H2,1H3/b11-10+
InChIKeyKKNDVHFCCRTCPR-ZHACJKMWSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alpha-(((1-Methylethyl)amino)methyl)benzenemethanol
CID 20119
Fepradinol
CID 68819
Benzyl alcohol, alpha-(phenethylamino)methyl-
CID 20118
alpha-((Cyclohexylamino)methyl)benzenemethanol
CID 23064
3-[(2-Hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 3134425
CID 2974019
CID 2974019
2-[(4-Methylcyclohexyl)amino]-1-phenylethanol
CID 3567758
(1S,2R)-1-phenyl-2-(tetradecylamino)propan-1-ol;hydrochloride
CID 49797464
(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
(1R,2S)-1-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 13521312
BENZYL ALCOHOL, alpha-(1-(N-CINNAMYL-N-METHYLAMINO)ETHYL)-, HYDROCHLORIDE, (+)-
CID 6434842
1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The IUPAC name of (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one (CID 110177563) is (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The canonical SMILES for (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is CC(NCCC(=O)/C=C/c1cccc(F)c1)C(O)c1ccccc1.
What is the InChIKey of (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
The InChIKey is KKNDVHFCCRTCPR-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-15(20(24)17-7-3-2-4-8-17)22-13-12-19(23)11-10-16-6-5-9-18(21)14-16/h2-11,14-15,20,22,24H,12-13H2,1H3/b11-10+.
What are the key properties of (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one?
(E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one has a molecular weight of 327.40 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluorophenyl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one is sourced from PubChem (CID 110177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).