5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C23H17BrN2O5 — CID 4621235

IUPAC5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O5/c24-17-7-3-16(4-8-17)14-31-18-9-5-15(6-10-18)12-20-21(27)25-23(29)26(22(20)28)13-19-2-1-11-30-19/h1-12H,13-14H2,(H,25,27,29)
InChIKeyFTVVYKDJWOQNSW-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.28
Rot. Bonds6

About 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4621235) has the molecular formula C23H17BrN2O5 and a molecular weight of 481.30 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID4621235
Molecular FormulaC23H17BrN2O5
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O5/c24-17-7-3-16(4-8-17)14-31-18-9-5-15(6-10-18)12-20-21(27)25-23(29)26(22(20)28)13-19-2-1-11-30-19/h1-12H,13-14H2,(H,25,27,29)
InChIKeyFTVVYKDJWOQNSW-UHFFFAOYSA-N
XLogP4.28
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378137
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
(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-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378587
(5E)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378604
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378891
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3355504
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 4621235) is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FTVVYKDJWOQNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5/c24-17-7-3-16(4-8-17)14-31-18-9-5-15(6-10-18)12-20-21(27)25-23(29)26(22(20)28)13-19-2-1-11-30-19/h1-12H,13-14H2,(H,25,27,29).
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 481.30 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).