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

C23H14Cl2N2O6 — CID 126251722

IUPAC2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
InChIInChI=1S/C23H14Cl2N2O6/c1-11-16(24)3-2-4-18(11)27-21(29)15(20(28)26-23(27)32)10-13-6-8-19(33-13)12-5-7-14(22(30)31)17(25)9-12/h2-10H,1H3,(H,30,31)(H,26,28,32)/b15-10+
InChIKeyVKWWXYNJDRZKBA-XNTDXEJSSA-N
MW485.28 g/mol
LogP4.93
Rot. Bonds4

About 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

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 (PubChem CID 126251722) has the molecular formula C23H14Cl2N2O6 and a molecular weight of 485.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126251722
Molecular FormulaC23H14Cl2N2O6
Molecular Weight485.28 g/mol
Exact Mass484.02
IUPAC Name2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
InChIInChI=1S/C23H14Cl2N2O6/c1-11-16(24)3-2-4-18(11)27-21(29)15(20(28)26-23(27)32)10-13-6-8-19(33-13)12-5-7-14(22(30)31)17(25)9-12/h2-10H,1H3,(H,30,31)(H,26,28,32)/b15-10+
InChIKeyVKWWXYNJDRZKBA-XNTDXEJSSA-N
XLogP4.93
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.93
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'}

Analyze 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 with MolForge

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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668
4-[5-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 21211130
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110899
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6520689
2-chloro-4-[5-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 3264805
2-chloro-4-[5-[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 171983122
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
5-[5-[(Z)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1337217
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 985055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O.
What is the InChIKey of 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?
The InChIKey is VKWWXYNJDRZKBA-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H14Cl2N2O6/c1-11-16(24)3-2-4-18(11)27-21(29)15(20(28)26-23(27)32)10-13-6-8-19(33-13)12-5-7-14(22(30)31)17(25)9-12/h2-10H,1H3,(H,30,31)(H,26,28,32)/b15-10+.
What are the key properties of 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?
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 has a molecular weight of 485.28 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126251722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).