(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C20H15Cl3N2O5 — CID 1305030

IUPAC(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC
InChIInChI=1S/C20H15Cl3N2O5/c1-3-30-17-13(22)8-10(9-15(17)29-2)7-11-18(26)24-20(28)25(19(11)27)14-6-4-5-12(21)16(14)23/h4-9H,3H2,1-2H3,(H,24,26,28)/b11-7-
InChIKeyMXGJBQOFUTVPEZ-XFFZJAGNSA-N
MW469.71 g/mol
LogP4.72
Rot. Bonds5

About (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1305030) has the molecular formula C20H15Cl3N2O5 and a molecular weight of 469.71 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1305030
Molecular FormulaC20H15Cl3N2O5
Molecular Weight469.71 g/mol
Exact Mass468.00
IUPAC Name(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC
InChIInChI=1S/C20H15Cl3N2O5/c1-3-30-17-13(22)8-10(9-15(17)29-2)7-11-18(26)24-20(28)25(19(11)27)14-6-4-5-12(21)16(14)23/h4-9H,3H2,1-2H3,(H,24,26,28)/b11-7-
InChIKeyMXGJBQOFUTVPEZ-XFFZJAGNSA-N
XLogP4.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.72
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

(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126073163
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124531972
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028526
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377634
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126245191
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 1305030) is (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MXGJBQOFUTVPEZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C20H15Cl3N2O5/c1-3-30-17-13(22)8-10(9-15(17)29-2)7-11-18(26)24-20(28)25(19(11)27)14-6-4-5-12(21)16(14)23/h4-9H,3H2,1-2H3,(H,24,26,28)/b11-7-.
What are the key properties of (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 469.71 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1305030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).