5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C21H18BrClN2O5 — CID 50884149

IUPAC5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN2O5/c1-24-19(26)15(20(27)25(2)21(24)28)8-13-9-16(22)18(17(10-13)29-3)30-11-12-4-6-14(23)7-5-12/h4-10H,11H2,1-3H3
InChIKeyNKQUUEWBKVRAID-UHFFFAOYSA-N
MW493.74 g/mol
LogP4.12
Rot. Bonds5

About 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 50884149) has the molecular formula C21H18BrClN2O5 and a molecular weight of 493.74 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID50884149
Molecular FormulaC21H18BrClN2O5
Molecular Weight493.74 g/mol
Exact Mass492.01
IUPAC Name5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN2O5/c1-24-19(26)15(20(27)25(2)21(24)28)8-13-9-16(22)18(17(10-13)29-3)30-11-12-4-6-14(23)7-5-12/h4-10H,11H2,1-3H3
InChIKeyNKQUUEWBKVRAID-UHFFFAOYSA-N
XLogP4.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4016243
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178845
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126178544
3-[(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198454
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238120
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355424
methyl 4-[(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199193
6-[(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195738
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198747
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179428
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126263214

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 50884149) is 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NKQUUEWBKVRAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O5/c1-24-19(26)15(20(27)25(2)21(24)28)8-13-9-16(22)18(17(10-13)29-3)30-11-12-4-6-14(23)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 493.74 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50884149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).