(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one

C15H18ClNO — CID 122389564

IUPAC(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C15H18ClNO/c1-2-14(17-9-3-4-10-17)11-15(18)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyFSGIEXOFPVIKDG-SDNWHVSQSA-N
MW263.77 g/mol
LogP3.91
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one

(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one (PubChem CID 122389564) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one
PubChem CID122389564
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C15H18ClNO/c1-2-14(17-9-3-4-10-17)11-15(18)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyFSGIEXOFPVIKDG-SDNWHVSQSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.91
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

1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
(E)-1-(4-chlorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 2290884
(2Z,4Z)-1-(4-chlorophenyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 134868213
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
N-(4-chlorobenzoyl)pyrrolidine-1-carboxamide
CID 6457135
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
CID 83959554
(4-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
1-[1-(4-chlorophenyl)-2-fluoroethenyl]pyrrolidine
CID 54560181
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
N-(4-chlorobenzoyl)pyrrolidine-1-carboximidoyl chloride
CID 12618866
2-[1-(4-chlorophenyl)propylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115576764

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one (CID 122389564) is (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one is CC/C(=C\C(=O)c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one?
The InChIKey is FSGIEXOFPVIKDG-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-2-14(17-9-3-4-10-17)11-15(18)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one has a molecular weight of 263.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 122389564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).