(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C27H30N2O6 — CID 126080727

IUPAC(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCCC
InChIInChI=1S/C27H30N2O6/c1-5-9-19-15-18(17-23(34-8-4)24(19)35-14-6-2)16-22-25(30)28-27(32)29(26(22)31)20-10-12-21(13-11-20)33-7-3/h5,10-13,15-17H,1,6-9,14H2,2-4H3,(H,28,30,32)/b22-16+
InChIKeyQBBYSKODDUIYKC-CJLVFECKSA-N
MW478.55 g/mol
LogP4.67
Rot. Bonds11

About (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126080727) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126080727
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCCC
InChIInChI=1S/C27H30N2O6/c1-5-9-19-15-18(17-23(34-8-4)24(19)35-14-6-2)16-22-25(30)28-27(32)29(26(22)31)20-10-12-21(13-11-20)33-7-3/h5,10-13,15-17H,1,6-9,14H2,2-4H3,(H,28,30,32)/b22-16+
InChIKeyQBBYSKODDUIYKC-CJLVFECKSA-N
XLogP4.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(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-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126074940
(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-(3,4-dimethylphenyl)-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126079624
(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6072097
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532448
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532449
5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126072002
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126075127
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070336

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126080727) is (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCCC.
What is the InChIKey of (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QBBYSKODDUIYKC-CJLVFECKSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-9-19-15-18(17-23(34-8-4)24(19)35-14-6-2)16-22-25(30)28-27(32)29(26(22)31)20-10-12-21(13-11-20)33-7-3/h5,10-13,15-17H,1,6-9,14H2,2-4H3,(H,28,30,32)/b22-16+.
What are the key properties of (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 478.55 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126080727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).