5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C22H16Cl2N2O4 — CID 2924633

IUPAC5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c1-3-9-30-19-17(23)11-14(12-18(19)24)10-16-20(27)25-22(29)26(21(16)28)15-7-5-13(4-2)6-8-15/h1,5-8,10-12H,4,9H2,2H3,(H,25,27,29)
InChIKeyNYYIIMLZJSMMQK-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.23
Rot. Bonds5

About 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2924633) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2924633
Molecular FormulaC22H16Cl2N2O4
Molecular Weight443.29 g/mol
Exact Mass442.05
IUPAC Name5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H16Cl2N2O4/c1-3-9-30-19-17(23)11-14(12-18(19)24)10-16-20(27)25-22(29)26(21(16)28)15-7-5-13(4-2)6-8-15/h1,5-8,10-12H,4,9H2,2H3,(H,25,27,29)
InChIKeyNYYIIMLZJSMMQK-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2178942
methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2931056
4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287196
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056471
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3916265
2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 2583535
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
4-[[2,6-dichloro-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497579

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 2924633) is 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl.
What is the InChIKey of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NYYIIMLZJSMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c1-3-9-30-19-17(23)11-14(12-18(19)24)10-16-20(27)25-22(29)26(21(16)28)15-7-5-13(4-2)6-8-15/h1,5-8,10-12H,4,9H2,2H3,(H,25,27,29).
What are the key properties of 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 443.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2924633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).