(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C18H18N2O — CID 6108529

IUPAC(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccncc1
InChIInChI=1S/C18H18N2O/c21-18(16-9-11-19-12-10-16)8-5-15-3-6-17(7-4-15)20-13-1-2-14-20/h3-12H,1-2,13-14H2/b8-5+
InChIKeyIHDFOSJDZSVJHB-VMPITWQZSA-N
MW278.36 g/mol
LogP3.58
Rot. Bonds4

About (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 6108529) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID6108529
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccncc1
InChIInChI=1S/C18H18N2O/c21-18(16-9-11-19-12-10-16)8-5-15-3-6-17(7-4-15)20-13-1-2-14-20/h3-12H,1-2,13-14H2/b8-5+
InChIKeyIHDFOSJDZSVJHB-VMPITWQZSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
(E)-3-(2-phenylpyrimidin-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 55838600

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 6108529) is (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccncc1.
What is the InChIKey of (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is IHDFOSJDZSVJHB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18(16-9-11-19-12-10-16)8-5-15-3-6-17(7-4-15)20-13-1-2-14-20/h3-12H,1-2,13-14H2/b8-5+.
What are the key properties of (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6108529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).