5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C21H18N2O4 — CID 5220602

IUPAC5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C1=O
InChIInChI=1S/C21H18N2O4/c1-2-11-23-20(25)18(19(24)22-21(23)26)13-16-9-6-10-17(12-16)27-14-15-7-4-3-5-8-15/h2-10,12-13H,1,11,14H2,(H,22,24,26)
InChIKeyJDOLHWPLMXBQTH-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.91
Rot. Bonds6

About 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 5220602) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID5220602
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C1=O
InChIInChI=1S/C21H18N2O4/c1-2-11-23-20(25)18(19(24)22-21(23)26)13-16-9-6-10-17(12-16)27-14-15-7-4-3-5-8-15/h2-10,12-13H,1,11,14H2,(H,22,24,26)
InChIKeyJDOLHWPLMXBQTH-UHFFFAOYSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 21209522
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2203945
5-[(3-pentoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91117525
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
(5Z)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5415573
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061
(5E)-5-[(3-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126145833
(5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126194864
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 57179639
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989522

Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 5220602) is 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(=Cc2cccc(OCc3ccccc3)c2)C1=O.
What is the InChIKey of 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JDOLHWPLMXBQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-11-23-20(25)18(19(24)22-21(23)26)13-16-9-6-10-17(12-16)27-14-15-7-4-3-5-8-15/h2-10,12-13H,1,11,14H2,(H,22,24,26).
What are the key properties of 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 362.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5220602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).