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

C27H26N2O7 — CID 3850166

IUPAC1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cccc(C)c1
InChIInChI=1S/C27H26N2O7/c1-18-6-3-7-20(14-18)34-12-5-13-36-23-10-9-19(16-24(23)33-2)15-22-25(30)28-27(32)29(26(22)31)17-21-8-4-11-35-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,28,30,32)
InChIKeyJHFDTSICOLKNQC-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.11
Rot. Bonds10

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

1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3850166) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3850166
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cccc(C)c1
InChIInChI=1S/C27H26N2O7/c1-18-6-3-7-20(14-18)34-12-5-13-36-23-10-9-19(16-24(23)33-2)15-22-25(30)28-27(32)29(26(22)31)17-21-8-4-11-35-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,28,30,32)
InChIKeyJHFDTSICOLKNQC-UHFFFAOYSA-N
XLogP4.11
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3784515
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3902333
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378026
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5122897
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6089705
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
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
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111545

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3850166) is 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cccc(C)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JHFDTSICOLKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-18-6-3-7-20(14-18)34-12-5-13-36-23-10-9-19(16-24(23)33-2)15-22-25(30)28-27(32)29(26(22)31)17-21-8-4-11-35-21/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,28,30,32).
What are the key properties of 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 490.51 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3850166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).