methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

C29H29ClN2O6 — CID 5173296

IUPACmethyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=O)N(C(C)C45CC6CC(CC(C6)C4)C5)C3=O)o2)ccc1Cl
InChIInChI=1S/C29H29ClN2O6/c1-15(29-12-16-7-17(13-29)9-18(8-16)14-29)32-26(34)22(25(33)31-28(32)36)11-20-4-6-24(38-20)19-3-5-23(30)21(10-19)27(35)37-2/h3-6,10-11,15-18H,7-9,12-14H2,1-2H3,(H,31,33,36)
InChIKeyJIQXMZFUBZDTEC-UHFFFAOYSA-N
MW537.01 g/mol
LogP5.45
Rot. Bonds5

About methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 5173296) has the molecular formula C29H29ClN2O6 and a molecular weight of 537.01 g/mol. Its IUPAC name is methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID5173296
Molecular FormulaC29H29ClN2O6
Molecular Weight537.01 g/mol
Exact Mass536.17
IUPAC Namemethyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=O)N(C(C)C45CC6CC(CC(C6)C4)C5)C3=O)o2)ccc1Cl
InChIInChI=1S/C29H29ClN2O6/c1-15(29-12-16-7-17(13-29)9-18(8-16)14-29)32-26(34)22(25(33)31-28(32)36)11-20-4-6-24(38-20)19-3-5-23(30)21(10-19)27(35)37-2/h3-6,10-11,15-18H,7-9,12-14H2,1-2H3,(H,31,33,36)
InChIKeyJIQXMZFUBZDTEC-UHFFFAOYSA-N
XLogP5.45
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 55.45
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'}

Analyze methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate with MolForge

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Related Compounds

methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 27209481
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 2173074
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 124643452
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 5173296) is methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=O)N(C(C)C45CC6CC(CC(C6)C4)C5)C3=O)o2)ccc1Cl.
What is the InChIKey of methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is JIQXMZFUBZDTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O6/c1-15(29-12-16-7-17(13-29)9-18(8-16)14-29)32-26(34)22(25(33)31-28(32)36)11-20-4-6-24(38-20)19-3-5-23(30)21(10-19)27(35)37-2/h3-6,10-11,15-18H,7-9,12-14H2,1-2H3,(H,31,33,36).
What are the key properties of methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 537.01 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 5173296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).