(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

C15H17ClFNO2 — CID 115775080

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCC(CCO)C1
InChIInChI=1S/C15H17ClFNO2/c16-13-2-1-3-14(17)12(13)4-5-15(20)18-8-6-11(10-18)7-9-19/h1-5,11,19H,6-10H2/b5-4+
InChIKeyATGASRKKEZBPQF-SNAWJCMRSA-N
MW297.76 g/mol
LogP2.72
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 115775080) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID115775080
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCC(CCO)C1
InChIInChI=1S/C15H17ClFNO2/c16-13-2-1-3-14(17)12(13)4-5-15(20)18-8-6-11(10-18)7-9-19/h1-5,11,19H,6-10H2/b5-4+
InChIKeyATGASRKKEZBPQF-SNAWJCMRSA-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

3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746374
3-(3-fluorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941410
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 115775121

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 115775080) is (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Cl)N1CCC(CCO)C1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ATGASRKKEZBPQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17ClFNO2/c16-13-2-1-3-14(17)12(13)4-5-15(20)18-8-6-11(10-18)7-9-19/h1-5,11,19H,6-10H2/b5-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chloro-6-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-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 115775080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).