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

C22H19ClN2O6 — CID 1341141

IUPAC2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C22H19ClN2O6/c23-17-8-6-12(10-15(17)21(28)29)18-9-7-14(31-18)11-16-19(26)24-22(30)25(20(16)27)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,28,29)(H,24,26,30)/b16-11-
InChIKeyBPZYGICGBZZDQD-WJDWOHSUSA-N
MW442.86 g/mol
LogP4.09
Rot. Bonds4

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

2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1341141) has the molecular formula C22H19ClN2O6 and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1341141
Molecular FormulaC22H19ClN2O6
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Name2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C22H19ClN2O6/c23-17-8-6-12(10-15(17)21(28)29)18-9-7-14(31-18)11-16-19(26)24-22(30)25(20(16)27)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,28,29)(H,24,26,30)/b16-11-
InChIKeyBPZYGICGBZZDQD-WJDWOHSUSA-N
XLogP4.09
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.09
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-chloro-4-[5-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 3264805
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 2173074
(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4287034
2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2915204
1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3951834
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 50873501
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340621

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1341141) is 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is BPZYGICGBZZDQD-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H19ClN2O6/c23-17-8-6-12(10-15(17)21(28)29)18-9-7-14(31-18)11-16-19(26)24-22(30)25(20(16)27)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,28,29)(H,24,26,30)/b16-11-.
What are the key properties of 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 442.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1341141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).