5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C23H15BrN2O6 — CID 1337217

IUPAC5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1C(=O)O
InChIInChI=1S/C23H15BrN2O6/c1-12-5-6-13(9-17(12)22(29)30)19-8-7-16(32-19)11-18-20(27)25-23(31)26(21(18)28)15-4-2-3-14(24)10-15/h2-11H,1H3,(H,29,30)(H,25,27,31)/b18-11-
InChIKeyZOWKQBOGHLMMNO-WQRHYEAKSA-N
MW495.29 g/mol
LogP4.38
Rot. Bonds4

About 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1337217) has the molecular formula C23H15BrN2O6 and a molecular weight of 495.29 g/mol. Its IUPAC name is 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1337217
Molecular FormulaC23H15BrN2O6
Molecular Weight495.29 g/mol
Exact Mass494.01
IUPAC Name5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1C(=O)O
InChIInChI=1S/C23H15BrN2O6/c1-12-5-6-13(9-17(12)22(29)30)19-8-7-16(32-19)11-18-20(27)25-23(31)26(21(18)28)15-4-2-3-14(24)10-15/h2-11H,1H3,(H,29,30)(H,25,27,31)/b18-11-
InChIKeyZOWKQBOGHLMMNO-WQRHYEAKSA-N
XLogP4.38
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126251722
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50872672

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 1337217) is 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1C(=O)O.
What is the InChIKey of 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is ZOWKQBOGHLMMNO-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H15BrN2O6/c1-12-5-6-13(9-17(12)22(29)30)19-8-7-16(32-19)11-18-20(27)25-23(31)26(21(18)28)15-4-2-3-14(24)10-15/h2-11H,1H3,(H,29,30)(H,25,27,31)/b18-11-.
What are the key properties of 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 495.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1337217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).