5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C23H23BrN2O5 — CID 5213290

IUPAC5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C23H23BrN2O5/c1-5-8-31-20-12-18(24)15(11-19(20)30-4)10-17-21(27)25-23(29)26(22(17)28)16-7-6-13(2)14(3)9-16/h6-7,9-12H,5,8H2,1-4H3,(H,25,27,29)
InChIKeyFCEKYZFPYLPERC-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.53
Rot. Bonds6

About 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5213290) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5213290
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C23H23BrN2O5/c1-5-8-31-20-12-18(24)15(11-19(20)30-4)10-17-21(27)25-23(29)26(22(17)28)16-7-6-13(2)14(3)9-16/h6-7,9-12H,5,8H2,1-4H3,(H,25,27,29)
InChIKeyFCEKYZFPYLPERC-UHFFFAOYSA-N
XLogP4.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.53
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)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124533430
(5E)-1-(3,4-dimethylphenyl)-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126079624
(5E)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601665
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 98095853
1-(4-ethoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1356457
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 5213290) is 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is CCCOc1cc(Br)c(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC.
What is the InChIKey of 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FCEKYZFPYLPERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-5-8-31-20-12-18(24)15(11-19(20)30-4)10-17-21(27)25-23(29)26(22(17)28)16-7-6-13(2)14(3)9-16/h6-7,9-12H,5,8H2,1-4H3,(H,25,27,29).
What are the key properties of 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 487.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5213290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).