4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

C23H16N2O7 — CID 1270258

IUPAC4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1
InChIInChI=1S/C23H16N2O7/c1-31-16-8-6-15(7-9-16)25-21(27)18(20(26)24-23(25)30)12-17-10-11-19(32-17)13-2-4-14(5-3-13)22(28)29/h2-12H,1H3,(H,28,29)(H,24,26,30)
InChIKeyCUGLMODKGGEERJ-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.32
Rot. Bonds5

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

4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1270258) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1270258
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1
InChIInChI=1S/C23H16N2O7/c1-31-16-8-6-15(7-9-16)25-21(27)18(20(26)24-23(25)30)12-17-10-11-19(32-17)13-2-4-14(5-3-13)22(28)29/h2-12H,1H3,(H,28,29)(H,24,26,30)
InChIKeyCUGLMODKGGEERJ-UHFFFAOYSA-N
XLogP3.32
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024079
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 706216
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 1270258) is 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1.
What is the InChIKey of 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is CUGLMODKGGEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c1-31-16-8-6-15(7-9-16)25-21(27)18(20(26)24-23(25)30)12-17-10-11-19(32-17)13-2-4-14(5-3-13)22(28)29/h2-12H,1H3,(H,28,29)(H,24,26,30).
What are the key properties of 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 432.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1270258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).