3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

C22H23NO3 — CID 111337709

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)CCO2)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C22H23NO3/c24-20-9-12-23(13-10-20)19-5-3-17(4-6-19)21(25)7-1-16-2-8-22-18(15-16)11-14-26-22/h1-8,15,20,24H,9-14H2
InChIKeyZLNWSWFANUOWHU-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 111337709) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
PubChem CID111337709
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)CCO2)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C22H23NO3/c24-20-9-12-23(13-10-20)19-5-3-17(4-6-19)21(25)7-1-16-2-8-22-18(15-16)11-14-26-22/h1-8,15,20,24H,9-14H2
InChIKeyZLNWSWFANUOWHU-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783239
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 72688372
3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688449
(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6012425
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 35211768
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55794950
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (CID 111337709) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)CCO2)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is ZLNWSWFANUOWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-20-9-12-23(13-10-20)19-5-3-17(4-6-19)21(25)7-1-16-2-8-22-18(15-16)11-14-26-22/h1-8,15,20,24H,9-14H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 111337709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).