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

C17H23NO3 — CID 115966340

IUPAC(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C17H23NO3/c1-3-21-16-7-5-4-6-14(16)8-9-17(20)18-11-10-15(12-18)13(2)19/h4-9,13,15,19H,3,10-12H2,1-2H3/b9-8+
InChIKeyNRXPGBKLBYVXBV-CMDGGOBGSA-N
MW289.38 g/mol
LogP2.33
Rot. Bonds5

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

(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 115966340) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID115966340
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C17H23NO3/c1-3-21-16-7-5-4-6-14(16)8-9-17(20)18-11-10-15(12-18)13(2)19/h4-9,13,15,19H,3,10-12H2,1-2H3/b9-8+
InChIKeyNRXPGBKLBYVXBV-CMDGGOBGSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
1-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 42925478
1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
1-(4-amino-2-methylpiperidin-1-yl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 126779856

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 115966340) is (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)N1CCC(C(C)O)C1.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NRXPGBKLBYVXBV-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-16-7-5-4-6-14(16)8-9-17(20)18-11-10-15(12-18)13(2)19/h4-9,13,15,19H,3,10-12H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 115966340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).