5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione

C22H20Cl2N2O5 — CID 4018047

IUPAC5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C22H20Cl2N2O5/c1-4-12(2)31-19-17(24)9-13(10-18(19)30-3)8-16-20(27)25-22(29)26(21(16)28)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3,(H,25,27,29)
InChIKeyNFDLXEUOMPQMRX-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.85
Rot. Bonds6

About 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 4018047) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID4018047
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C22H20Cl2N2O5/c1-4-12(2)31-19-17(24)9-13(10-18(19)30-3)8-16-20(27)25-22(29)26(21(16)28)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3,(H,25,27,29)
InChIKeyNFDLXEUOMPQMRX-UHFFFAOYSA-N
XLogP4.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.85
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

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41301649
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 41375966
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 41375904
(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
[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126071158
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5097688
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265124
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3437084
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324778
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126114968

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 4018047) is 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is CCC(C)Oc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NFDLXEUOMPQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-4-12(2)31-19-17(24)9-13(10-18(19)30-3)8-16-20(27)25-22(29)26(21(16)28)15-7-5-6-14(23)11-15/h5-12H,4H2,1-3H3,(H,25,27,29).
What are the key properties of 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 463.32 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4018047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).