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

C24H17ClN2O6 — CID 1395472

IUPACmethyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C24H17ClN2O6/c1-13-3-8-16(11-19(13)25)27-22(29)18(21(28)26-24(27)31)12-17-9-10-20(33-17)14-4-6-15(7-5-14)23(30)32-2/h3-12H,1-2H3,(H,26,28,31)
InChIKeyAZLPFBYXPMKTOB-UHFFFAOYSA-N
MW464.86 g/mol
LogP4.36
Rot. Bonds4

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

methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 1395472) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID1395472
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Namemethyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1
InChIInChI=1S/C24H17ClN2O6/c1-13-3-8-16(11-19(13)25)27-22(29)18(21(28)26-24(27)31)12-17-9-10-20(33-17)14-4-6-15(7-5-14)23(30)32-2/h3-12H,1-2H3,(H,26,28,31)
InChIKeyAZLPFBYXPMKTOB-UHFFFAOYSA-N
XLogP4.36
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.36
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

1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 3898381
methyl 4-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 1007541
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
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6082178

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (CID 1395472) is methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1.
What is the InChIKey of methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is AZLPFBYXPMKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O6/c1-13-3-8-16(11-19(13)25)27-22(29)18(21(28)26-24(27)31)12-17-9-10-20(33-17)14-4-6-15(7-5-14)23(30)32-2/h3-12H,1-2H3,(H,26,28,31).
What are the key properties of methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 464.86 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1395472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).