(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H30FN2O4+ — CID 8684847

IUPAC(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCC[NH+]1CCN(c2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2F)CC1
InChIInChI=1S/C24H29FN2O4/c1-5-26-10-12-27(13-11-26)20-8-7-18(16-19(20)25)21(28)9-6-17-14-22(29-2)24(31-4)23(15-17)30-3/h6-9,14-16H,5,10-13H2,1-4H3/p+1/b9-6+
InChIKeyLXTBQVRIWUNCSE-RMKNXTFCSA-O
MW429.51 g/mol
LogP2.47
Rot. Bonds8

About (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 8684847) has the molecular formula C24H30FN2O4+ and a molecular weight of 429.51 g/mol. Its IUPAC name is (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID8684847
Molecular FormulaC24H30FN2O4+
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCC[NH+]1CCN(c2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2F)CC1
InChIInChI=1S/C24H29FN2O4/c1-5-26-10-12-27(13-11-26)20-8-7-18(16-19(20)25)21(28)9-6-17-14-22(29-2)24(31-4)23(15-17)30-3/h6-9,14-16H,5,10-13H2,1-4H3/p+1/b9-6+
InChIKeyLXTBQVRIWUNCSE-RMKNXTFCSA-O
XLogP2.47
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684982
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 7721812
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175354856
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 8684847) is (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2F)CC1.
What is the InChIKey of (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LXTBQVRIWUNCSE-RMKNXTFCSA-O. The full InChI is InChI=1S/C24H29FN2O4/c1-5-26-10-12-27(13-11-26)20-8-7-18(16-19(20)25)21(28)9-6-17-14-22(29-2)24(31-4)23(15-17)30-3/h6-9,14-16H,5,10-13H2,1-4H3/p+1/b9-6+.
What are the key properties of (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 429.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8684847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).