(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C26H23ClN2O5 — CID 126072509

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC
InChIInChI=1S/C26H23ClN2O5/c1-5-9-18-13-17(15-22(33-7-3)23(18)34-12-6-2)14-19-24(30)28-26(32)29(25(19)31)21-11-8-10-20(27)16(21)4/h2,5,8,10-11,13-15H,1,7,9,12H2,3-4H3,(H,28,30,32)/b19-14+
InChIKeyJZVLYTGDGGNUCV-XMHGGMMESA-N
MW478.93 g/mol
LogP4.45
Rot. Bonds8

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126072509) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126072509
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC
InChIInChI=1S/C26H23ClN2O5/c1-5-9-18-13-17(15-22(33-7-3)23(18)34-12-6-2)14-19-24(30)28-26(32)29(25(19)31)21-11-8-10-20(27)16(21)4/h2,5,8,10-11,13-15H,1,7,9,12H2,3-4H3,(H,28,30,32)/b19-14+
InChIKeyJZVLYTGDGGNUCV-XMHGGMMESA-N
XLogP4.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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)-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-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6072097
(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126079036
(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-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5E)-1-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126081427
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6079122
1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110127
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126075107

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126072509) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JZVLYTGDGGNUCV-XMHGGMMESA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-5-9-18-13-17(15-22(33-7-3)23(18)34-12-6-2)14-19-24(30)28-26(32)29(25(19)31)21-11-8-10-20(27)16(21)4/h2,5,8,10-11,13-15H,1,7,9,12H2,3-4H3,(H,28,30,32)/b19-14+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 478.93 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126072509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).