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

C27H32N2O7 — CID 126150332

IUPAC(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCCC)c(OCC)c3)C2=O)cc1OC
InChIInChI=1S/C27H32N2O7/c1-5-12-35-21-11-9-19(16-23(21)33-4)17-29-26(31)20(25(30)28-27(29)32)14-18-8-10-22(36-13-6-2)24(15-18)34-7-3/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,30,32)/b20-14+
InChIKeyDMELBOWGTMRLCO-XSFVSMFZSA-N
MW496.56 g/mol
LogP4.33
Rot. Bonds12

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

(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126150332) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID126150332
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCCC)c(OCC)c3)C2=O)cc1OC
InChIInChI=1S/C27H32N2O7/c1-5-12-35-21-11-9-19(16-23(21)33-4)17-29-26(31)20(25(30)28-27(29)32)14-18-8-10-22(36-13-6-2)24(15-18)34-7-3/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,30,32)/b20-14+
InChIKeyDMELBOWGTMRLCO-XSFVSMFZSA-N
XLogP4.33
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-diethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 4604591
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126133901
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126144872
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126139659
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126197259
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126195780
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126198239
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126201670
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3428100
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126155150
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126196502
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126129123

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126150332) is (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCCC)c(OCC)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DMELBOWGTMRLCO-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-5-12-35-21-11-9-19(16-23(21)33-4)17-29-26(31)20(25(30)28-27(29)32)14-18-8-10-22(36-13-6-2)24(15-18)34-7-3/h8-11,14-16H,5-7,12-13,17H2,1-4H3,(H,28,30,32)/b20-14+.
What are the key properties of (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 496.56 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126150332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).