5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C27H22N2O5 — CID 177382055

IUPAC5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C27H22N2O5/c30-25-24(26(31)29-27(32)28-25)8-4-7-19-9-13-22(14-10-19)34-18-21-11-15-23(16-12-21)33-17-20-5-2-1-3-6-20/h1-16H,17-18H2,(H2,28,29,30,31,32)/b7-4+
InChIKeyHIDNMPKQHJGNGJ-QPJJXVBHSA-N
MW454.48 g/mol
LogP4.15
Rot. Bonds8

About 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 177382055) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID177382055
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C27H22N2O5/c30-25-24(26(31)29-27(32)28-25)8-4-7-19-9-13-22(14-10-19)34-18-21-11-15-23(16-12-21)33-17-20-5-2-1-3-6-20/h1-16H,17-18H2,(H2,28,29,30,31,32)/b7-4+
InChIKeyHIDNMPKQHJGNGJ-QPJJXVBHSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

5-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 177382050
[4-[(E)-3-(2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]phenyl] acetate
CID 177382033
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1355771
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2914266
4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 2913811
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3939140

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 177382055) is 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HIDNMPKQHJGNGJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H22N2O5/c30-25-24(26(31)29-27(32)28-25)8-4-7-19-9-13-22(14-10-19)34-18-21-11-15-23(16-12-21)33-17-20-5-2-1-3-6-20/h1-16H,17-18H2,(H2,28,29,30,31,32)/b7-4+.
What are the key properties of 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 454.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 177382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).