(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C30H28N2O5 — CID 21377499

IUPAC(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C30H28N2O5/c1-4-11-23-16-22(18-26(36-5-2)27(23)37-19-21-13-7-6-8-14-21)17-24-28(33)31-30(35)32(29(24)34)25-15-10-9-12-20(25)3/h4,6-10,12-18H,1,5,11,19H2,2-3H3,(H,31,33,35)/b24-17+
InChIKeyGORHLBSSZNSEJO-JJIBRWJFSA-N
MW496.56 g/mol
LogP5.37
Rot. Bonds9

About (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377499) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377499
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C30H28N2O5/c1-4-11-23-16-22(18-26(36-5-2)27(23)37-19-21-13-7-6-8-14-21)17-24-28(33)31-30(35)32(29(24)34)25-15-10-9-12-20(25)3/h4,6-10,12-18H,1,5,11,19H2,2-3H3,(H,31,33,35)/b24-17+
InChIKeyGORHLBSSZNSEJO-JJIBRWJFSA-N
XLogP5.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.37
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': '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

4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 21377929
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377901
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070506
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126075136
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377856
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126073095
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126074940

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377499) is (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GORHLBSSZNSEJO-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-4-11-23-16-22(18-26(36-5-2)27(23)37-19-21-13-7-6-8-14-21)17-24-28(33)31-30(35)32(29(24)34)25-15-10-9-12-20(25)3/h4,6-10,12-18H,1,5,11,19H2,2-3H3,(H,31,33,35)/b24-17+.
What are the key properties of (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 496.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).