(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one

C21H24FNO4 — CID 163552817

IUPAC(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCOC1=CC=C(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)CC1OC
InChIInChI=1S/C21H24FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,14,20H,9-13H2,1-2H3/b18-14-
InChIKeyFKMFEANUCSLKQL-JXAWBTAJSA-N
MW373.42 g/mol
LogP2.94
Rot. Bonds5

About (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one

(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 163552817) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID163552817
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESCOC1=CC=C(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)CC1OC
InChIInChI=1S/C21H24FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,14,20H,9-13H2,1-2H3/b18-14-
InChIKeyFKMFEANUCSLKQL-JXAWBTAJSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-Methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45190269
4-[(3-Methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-(3-phenylpropyl)morpholine
CID 45233807
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
5-[(4-Fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
CID 46083991
5-[(3-Fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
CID 46103601
2-Phenyl-6,7,9,9a-tetrahydro-[1,4]oxazino[3,4-b][1,3]oxazin-4-one
CID 101120475
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 42460571
(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 42460576
2-[(4-acetylpiperazin-1-yl)carbonyl]-5-[(2-fluorobenzyl)oxy]-4H-pyran-4-one
CID 45494885
5-[(4-Fluorophenyl)methoxy]-2-{[4-(3-methylbut-2-enoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083987
(E)-1-[2-(2-fluorophenyl)morpholin-4-yl]-3-phenylbut-2-en-1-one
CID 110616891
2-(4-Fluorophenyl)-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]morpholine
CID 132411113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 163552817) is (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one is COC1=CC=C(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)CC1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is FKMFEANUCSLKQL-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,14,20H,9-13H2,1-2H3/b18-14-.
What are the key properties of (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 373.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 163552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).