(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

C25H21FN2O5 — CID 6072097

IUPAC(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C25H21FN2O5/c1-4-7-17-13-16(15-21(32-6-3)22(17)33-12-5-2)14-20-23(29)27-25(31)28(24(20)30)19-10-8-18(26)9-11-19/h2,4,8-11,13-15H,1,6-7,12H2,3H3,(H,27,29,31)/b20-14+
InChIKeyJGQOIXVXJQNQML-XSFVSMFZSA-N
MW448.45 g/mol
LogP3.63
Rot. Bonds8

About (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6072097) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6072097
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC
InChIInChI=1S/C25H21FN2O5/c1-4-7-17-13-16(15-21(32-6-3)22(17)33-12-5-2)14-20-23(29)27-25(31)28(24(20)30)19-10-8-18(26)9-11-19/h2,4,8-11,13-15H,1,6-7,12H2,3H3,(H,27,29,31)/b20-14+
InChIKeyJGQOIXVXJQNQML-XSFVSMFZSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289760
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532448
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532449
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126072509
(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126080727
(5E)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126084296
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
(5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124531865
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387306
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 6072097) is (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JGQOIXVXJQNQML-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-4-7-17-13-16(15-21(32-6-3)22(17)33-12-5-2)14-20-23(29)27-25(31)28(24(20)30)19-10-8-18(26)9-11-19/h2,4,8-11,13-15H,1,6-7,12H2,3H3,(H,27,29,31)/b20-14+.
What are the key properties of (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 448.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6072097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).