(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C20H21FN2O — CID 17404979

IUPAC(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H21FN2O/c1-22-12-14-23(15-13-22)18-9-6-17(7-10-18)20(24)11-8-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3/b11-8+
InChIKeyYGQUEUBTGQMPJH-DHZHZOJOSA-N
MW324.40 g/mol
LogP3.47
Rot. Bonds4

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

(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 17404979) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID17404979
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H21FN2O/c1-22-12-14-23(15-13-22)18-9-6-17(7-10-18)20(24)11-8-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3/b11-8+
InChIKeyYGQUEUBTGQMPJH-DHZHZOJOSA-N
XLogP3.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857317
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
CID 122698648
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122299224

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 17404979) is (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is CN1CCN(c2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is YGQUEUBTGQMPJH-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-22-12-14-23(15-13-22)18-9-6-17(7-10-18)20(24)11-8-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3/b11-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 324.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 17404979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).