3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one

C18H23NO3 — CID 59987831

IUPAC3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(/C=C/c2ccc(C(CO)NCCO)cc2)CCC1
InChIInChI=1S/C18H23NO3/c20-11-10-19-18(13-21)16-8-6-14(7-9-16)4-5-15-2-1-3-17(22)12-15/h4-9,12,18-21H,1-3,10-11,13H2/b5-4+
InChIKeyJSULCWMUWYUHNN-SNAWJCMRSA-N
MW301.39 g/mol
LogP1.99
Rot. Bonds7

About 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one

3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one (PubChem CID 59987831) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one
PubChem CID59987831
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one
SMILESO=C1C=C(/C=C/c2ccc(C(CO)NCCO)cc2)CCC1
InChIInChI=1S/C18H23NO3/c20-11-10-19-18(13-21)16-8-6-14(7-9-16)4-5-15-2-1-3-17(22)12-15/h4-9,12,18-21H,1-3,10-11,13H2/b5-4+
InChIKeyJSULCWMUWYUHNN-SNAWJCMRSA-N
XLogP1.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzoyl-L-phenylalaninol
CID 852848
N-(1-Hydroxy-3-Phenylpropan-2-Yl)Benzamide
CID 100005
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-phenylcyclohexane-1-carboxamide
CID 145991916
2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohexanone (1)
CID 76401529
(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
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2,5-Bis[4-(methylaminoethanol)benzylidene] cyclopentanone (13)
CID 76401533
N-[(2S)-1,3-Dihydroxyundecan-2-yl]-4-heptylbenzamide
CID 44421740
N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-heptylbenzamide
CID 44421797
N-[(1R)-2-hydroxy-1-phenylethyl]octanamide
CID 44382914
N-[(2S)-1,3-Dihydroxynonan-2-yl]-4-heptylbenzamide
CID 44421750
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-4-heptylbenzamide
CID 44421798
N-[(2S)-1,3-Dihydroxypentadecan-2-yl]-4-heptylbenzamide
CID 44421839

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one (CID 59987831) is 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one is O=C1C=C(/C=C/c2ccc(C(CO)NCCO)cc2)CCC1.
What is the InChIKey of 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one?
The InChIKey is JSULCWMUWYUHNN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23NO3/c20-11-10-19-18(13-21)16-8-6-14(7-9-16)4-5-15-2-1-3-17(22)12-15/h4-9,12,18-21H,1-3,10-11,13H2/b5-4+.
What are the key properties of 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one?
3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[2-hydroxy-1-(2-hydroxyethylamino)ethyl]phenyl]ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 59987831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).