5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C23H23ClN2O5 — CID 1324778

IUPAC5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H23ClN2O5/c1-12(2)31-20-18(24)10-15(11-19(20)30-5)9-17-21(27)25-23(29)26(22(17)28)16-7-13(3)6-14(4)8-16/h6-12H,1-5H3,(H,25,27,29)
InChIKeyIZKLAQOKJMLESP-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.42
Rot. Bonds5

About 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1324778) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1324778
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H23ClN2O5/c1-12(2)31-20-18(24)10-15(11-19(20)30-5)9-17-21(27)25-23(29)26(22(17)28)16-7-13(3)6-14(4)8-16/h6-12H,1-5H3,(H,25,27,29)
InChIKeyIZKLAQOKJMLESP-UHFFFAOYSA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.42
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-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240923
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4018047
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126393979
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126234498
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 21214583
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 97057873
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126245191
(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-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095840
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 1324778) is 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C.
What is the InChIKey of 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IZKLAQOKJMLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-12(2)31-20-18(24)10-15(11-19(20)30-5)9-17-21(27)25-23(29)26(22(17)28)16-7-13(3)6-14(4)8-16/h6-12H,1-5H3,(H,25,27,29).
What are the key properties of 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 442.90 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1324778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).