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

C15H17ClFNO2 — CID 115775001

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H17ClFNO2/c16-13-9-11(1-3-14(13)17)2-4-15(20)18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10H2/b4-2+
InChIKeyVYORIFHDLUFWKV-DUXPYHPUSA-N
MW297.76 g/mol
LogP2.72
Rot. Bonds4

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

(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 115775001) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID115775001
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H17ClFNO2/c16-13-9-11(1-3-14(13)17)2-4-15(20)18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10H2/b4-2+
InChIKeyVYORIFHDLUFWKV-DUXPYHPUSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941410
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 115775001) is (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Cl)c1)N1CCC(CCO)C1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VYORIFHDLUFWKV-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H17ClFNO2/c16-13-9-11(1-3-14(13)17)2-4-15(20)18-7-5-12(10-18)6-8-19/h1-4,9,12,19H,5-8,10H2/b4-2+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 297.76 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 115775001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).