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

C17H19NO3 — CID 110023820

IUPAC(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)/C=C/c2cc3ccccc3o2)C1
InChIInChI=1S/C17H19NO3/c1-12(19)14-8-9-18(11-14)17(20)7-6-15-10-13-4-2-3-5-16(13)21-15/h2-7,10,12,14,19H,8-9,11H2,1H3/b7-6+
InChIKeyBCTXLNDDJKBCLT-VOTSOKGWSA-N
MW285.34 g/mol
LogP2.68
Rot. Bonds3

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

(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 110023820) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID110023820
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCC(O)C1CCN(C(=O)/C=C/c2cc3ccccc3o2)C1
InChIInChI=1S/C17H19NO3/c1-12(19)14-8-9-18(11-14)17(20)7-6-15-10-13-4-2-3-5-16(13)21-15/h2-7,10,12,14,19H,8-9,11H2,1H3/b7-6+
InChIKeyBCTXLNDDJKBCLT-VOTSOKGWSA-N
XLogP2.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.68
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)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
(E)-3-(1-benzofuran-2-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591841
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838114
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one
CID 126786591
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1-benzofuran-2-yl)propan-1-one;hydrochloride
CID 119518879

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 110023820) is (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is CC(O)C1CCN(C(=O)/C=C/c2cc3ccccc3o2)C1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BCTXLNDDJKBCLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(19)14-8-9-18(11-14)17(20)7-6-15-10-13-4-2-3-5-16(13)21-15/h2-7,10,12,14,19H,8-9,11H2,1H3/b7-6+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 285.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 110023820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).