(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C24H25ClN2O6 — CID 126245191

IUPAC(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OCC)c2)C1=O
InChIInChI=1S/C24H25ClN2O6/c1-5-31-19-10-8-7-9-18(19)27-23(29)16(22(28)26-24(27)30)11-15-12-17(25)21(33-14(3)4)20(13-15)32-6-2/h7-14H,5-6H2,1-4H3,(H,26,28,30)/b16-11+
InChIKeyYHYAFRSROKQKIR-LFIBNONCSA-N
MW472.93 g/mol
LogP4.59
Rot. Bonds8

About (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126245191) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126245191
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OCC)c2)C1=O
InChIInChI=1S/C24H25ClN2O6/c1-5-31-19-10-8-7-9-18(19)27-23(29)16(22(28)26-24(27)30)11-15-12-17(25)21(33-14(3)4)20(13-15)32-6-2/h7-14H,5-6H2,1-4H3,(H,26,28,30)/b16-11+
InChIKeyYHYAFRSROKQKIR-LFIBNONCSA-N
XLogP4.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(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)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113737
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
(5E)-5-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378073
(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248972
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 4657844
1-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893332
(5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126094808
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126245191) is (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OCC)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YHYAFRSROKQKIR-LFIBNONCSA-N. The full InChI is InChI=1S/C24H25ClN2O6/c1-5-31-19-10-8-7-9-18(19)27-23(29)16(22(28)26-24(27)30)11-15-12-17(25)21(33-14(3)4)20(13-15)32-6-2/h7-14H,5-6H2,1-4H3,(H,26,28,30)/b16-11+.
What are the key properties of (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 472.93 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126245191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).