(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

C17H23NO3 — CID 115746610

IUPAC(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(CCO)C2)cc1
InChIInChI=1S/C17H23NO3/c1-2-21-16-6-3-14(4-7-16)5-8-17(20)18-11-9-15(13-18)10-12-19/h3-8,15,19H,2,9-13H2,1H3/b8-5+
InChIKeyOTVJEFGKZWADDQ-VMPITWQZSA-N
MW289.38 g/mol
LogP2.33
Rot. Bonds6

About (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 115746610) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID115746610
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(CCO)C2)cc1
InChIInChI=1S/C17H23NO3/c1-2-21-16-6-3-14(4-7-16)5-8-17(20)18-11-9-15(13-18)10-12-19/h3-8,15,19H,2,9-13H2,1H3/b8-5+
InChIKeyOTVJEFGKZWADDQ-VMPITWQZSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
2-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62355915
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 77104225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 115746610) is (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCC(CCO)C2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OTVJEFGKZWADDQ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-16-6-3-14(4-7-16)5-8-17(20)18-11-9-15(13-18)10-12-19/h3-8,15,19H,2,9-13H2,1H3/b8-5+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 115746610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).