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

C23H15ClN2O7 — CID 1269383

IUPAC4-chloro-3-[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(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1
InChIInChI=1S/C23H15ClN2O7/c1-32-14-5-3-13(4-6-14)26-21(28)17(20(27)25-23(26)31)11-15-7-9-19(33-15)16-10-12(22(29)30)2-8-18(16)24/h2-11H,1H3,(H,29,30)(H,25,27,31)
InChIKeyAAMMTYOVTRIBMI-UHFFFAOYSA-N
MW466.83 g/mol
LogP3.97
Rot. Bonds5

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

4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1269383) has the molecular formula C23H15ClN2O7 and a molecular weight of 466.83 g/mol. Its IUPAC name is 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1269383
Molecular FormulaC23H15ClN2O7
Molecular Weight466.83 g/mol
Exact Mass466.06
IUPAC Name4-chloro-3-[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(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1
InChIInChI=1S/C23H15ClN2O7/c1-32-14-5-3-13(4-6-14)26-21(28)17(20(27)25-23(26)31)11-15-7-9-19(33-15)16-10-12(22(29)30)2-8-18(16)24/h2-11H,1H3,(H,29,30)(H,25,27,31)
InChIKeyAAMMTYOVTRIBMI-UHFFFAOYSA-N
XLogP3.97
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 53.97
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-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196229
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 706216
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
methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126007986
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024079
5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2925386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 1269383) is 4-chloro-3-[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-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[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(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1.
What is the InChIKey of 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is AAMMTYOVTRIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O7/c1-32-14-5-3-13(4-6-14)26-21(28)17(20(27)25-23(26)31)11-15-7-9-19(33-15)16-10-12(22(29)30)2-8-18(16)24/h2-11H,1H3,(H,29,30)(H,25,27,31).
What are the key properties of 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 466.83 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1269383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).