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

C21H19ClN2O5 — CID 2918827

IUPAC1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C
InChIInChI=1S/C21H19ClN2O5/c1-12(2)29-18-13(5-4-6-17(18)28-3)11-16-19(25)23-21(27)24(20(16)26)15-9-7-14(22)8-10-15/h4-12H,1-3H3,(H,23,25,27)
InChIKeyRYAKOUXXUMGTPV-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.80
Rot. Bonds5

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

1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2918827) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2918827
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C
InChIInChI=1S/C21H19ClN2O5/c1-12(2)29-18-13(5-4-6-17(18)28-3)11-16-19(25)23-21(27)24(20(16)26)15-9-7-14(22)8-10-15/h4-12H,1-3H3,(H,23,25,27)
InChIKeyRYAKOUXXUMGTPV-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.80
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)-1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323954
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021062
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126238719
(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126260392
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126226874
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016018
(5Z)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1285887
1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91070679
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2918827) is 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RYAKOUXXUMGTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12(2)29-18-13(5-4-6-17(18)28-3)11-16-19(25)23-21(27)24(20(16)26)15-9-7-14(22)8-10-15/h4-12H,1-3H3,(H,23,25,27).
What are the key properties of 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 414.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2918827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).