5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C21H17BrN2O6 — CID 3635744

IUPAC5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC
InChIInChI=1S/C21H17BrN2O6/c1-3-7-30-18-16(22)10-13(11-17(18)28-4-2)9-15-19(25)23-21(27)24(20(15)26)12-14-6-5-8-29-14/h1,5-6,8-11H,4,7,12H2,2H3,(H,23,25,27)
InChIKeyPSWIFWAOUBQCEH-UHFFFAOYSA-N
MW473.28 g/mol
LogP3.11
Rot. Bonds7

About 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3635744) has the molecular formula C21H17BrN2O6 and a molecular weight of 473.28 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3635744
Molecular FormulaC21H17BrN2O6
Molecular Weight473.28 g/mol
Exact Mass472.03
IUPAC Name5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC
InChIInChI=1S/C21H17BrN2O6/c1-3-7-30-18-16(22)10-13(11-17(18)28-4-2)9-15-19(25)23-21(27)24(20(15)26)12-14-6-5-8-29-14/h1,5-6,8-11H,4,7,12H2,2H3,(H,23,25,27)
InChIKeyPSWIFWAOUBQCEH-UHFFFAOYSA-N
XLogP3.11
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379137
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378587
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379400
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379038
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378891
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126378828
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379106
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124551152
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379107

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3635744) is 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PSWIFWAOUBQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O6/c1-3-7-30-18-16(22)10-13(11-17(18)28-4-2)9-15-19(25)23-21(27)24(20(15)26)12-14-6-5-8-29-14/h1,5-6,8-11H,4,7,12H2,2H3,(H,23,25,27).
What are the key properties of 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 473.28 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3635744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).