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

C21H22FNO2 — CID 46647186

IUPAC(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO2/c1-2-25-19-12-8-17(9-13-19)20-4-3-15-23(20)21(24)14-7-16-5-10-18(22)11-6-16/h5-14,20H,2-4,15H2,1H3/b14-7+
InChIKeyDTZHLOKDGDNEGV-VGOFMYFVSA-N
MW339.41 g/mol
LogP4.60
Rot. Bonds5

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

(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 46647186) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID46647186
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO2/c1-2-25-19-12-8-17(9-13-19)20-4-3-15-23(20)21(24)14-7-16-5-10-18(22)11-6-16/h5-14,20H,2-4,15H2,1H3/b14-7+
InChIKeyDTZHLOKDGDNEGV-VGOFMYFVSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 46637641
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51308000
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9466578

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 46647186) is (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is CCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is DTZHLOKDGDNEGV-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-2-25-19-12-8-17(9-13-19)20-4-3-15-23(20)21(24)14-7-16-5-10-18(22)11-6-16/h5-14,20H,2-4,15H2,1H3/b14-7+.
What are the key properties of (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 339.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 46647186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).