(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C20H20FNO2 — CID 38865159

IUPAC(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1F
InChIInChI=1S/C20H20FNO2/c1-24-20-11-7-16(14-18(20)21)19(23)10-6-15-4-8-17(9-5-15)22-12-2-3-13-22/h4-11,14H,2-3,12-13H2,1H3/b10-6+
InChIKeyVWYCEWVUICEALS-UXBLZVDNSA-N
MW325.38 g/mol
LogP4.33
Rot. Bonds5

About (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 38865159) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID38865159
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1F
InChIInChI=1S/C20H20FNO2/c1-24-20-11-7-16(14-18(20)21)19(23)10-6-15-4-8-17(9-5-15)22-12-2-3-13-22/h4-11,14H,2-3,12-13H2,1H3/b10-6+
InChIKeyVWYCEWVUICEALS-UXBLZVDNSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.33
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)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75853663
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560763
(E)-1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385815
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529
4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
CID 19560761

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 38865159) is (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1F.
What is the InChIKey of (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is VWYCEWVUICEALS-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-24-20-11-7-16(14-18(20)21)19(23)10-6-15-4-8-17(9-5-15)22-12-2-3-13-22/h4-11,14H,2-3,12-13H2,1H3/b10-6+.
What are the key properties of (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 325.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 38865159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).