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

C22H18ClN2O6- — CID 2173074

IUPAC2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
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)/p-1/b16-11-
InChIKeyBPZYGICGBZZDQD-WJDWOHSUSA-M
MW441.85 g/mol
LogP2.76
Rot. Bonds4

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

2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 2173074) has the molecular formula C22H18ClN2O6- and a molecular weight of 441.85 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]benzoate.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID2173074
Molecular FormulaC22H18ClN2O6-
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC Name2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
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)/p-1/b16-11-
InChIKeyBPZYGICGBZZDQD-WJDWOHSUSA-M
XLogP2.76
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141
(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
2-chloro-4-[5-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 3264805
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4287034
1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3951834
(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
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-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
1-cyclohexyl-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4235137
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
(5Z)-1-cyclohexyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288276

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]benzoate?
The IUPAC name of 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 2173074) is 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
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]benzoate?
The canonical SMILES for 2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate 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]benzoate?
The InChIKey is BPZYGICGBZZDQD-WJDWOHSUSA-M. 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)/p-1/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]benzoate?
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 441.85 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]benzoate is sourced from PubChem (CID 2173074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).