(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C28H26N2O5 — CID 21377704

IUPAC(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H26N2O5/c1-4-34-25-16-21(13-14-24(25)35-17-20-11-9-18(2)10-12-20)15-22-26(31)29-28(33)30(27(22)32)23-8-6-5-7-19(23)3/h5-16H,4,17H2,1-3H3,(H,29,31,33)/b22-15+
InChIKeyDPTACMNSRBSHJR-PXLXIMEGSA-N
MW470.53 g/mol
LogP4.95
Rot. Bonds7

About (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377704) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377704
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H26N2O5/c1-4-34-25-16-21(13-14-24(25)35-17-20-11-9-18(2)10-12-20)15-22-26(31)29-28(33)30(27(22)32)23-8-6-5-7-19(23)3/h5-16H,4,17H2,1-3H3,(H,29,31,33)/b22-15+
InChIKeyDPTACMNSRBSHJR-PXLXIMEGSA-N
XLogP4.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.95
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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377701
1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985
methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 21377709
[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
CID 3885051
(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)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531991
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
(5E)-1-(2,5-diethoxyphenyl)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601152
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377704) is (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DPTACMNSRBSHJR-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-4-34-25-16-21(13-14-24(25)35-17-20-11-9-18(2)10-12-20)15-22-26(31)29-28(33)30(27(22)32)23-8-6-5-7-19(23)3/h5-16H,4,17H2,1-3H3,(H,29,31,33)/b22-15+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 470.53 g/mol, XLogP of 4.95, 7 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-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).