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

C21H20N2O6 — CID 3120581

IUPACpropan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1
InChIInChI=1S/C21H20N2O6/c1-12(2)28-20(26)14-7-5-13(6-8-14)17-10-9-15(29-17)11-16-18(24)22(3)21(27)23(4)19(16)25/h5-12H,1-4H3
InChIKeyZXMXYSBBPUOXDN-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.95
Rot. Bonds4

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

propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 3120581) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID3120581
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namepropan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1
InChIInChI=1S/C21H20N2O6/c1-12(2)28-20(26)14-7-5-13(6-8-14)17-10-9-15(29-17)11-16-18(24)22(3)21(27)23(4)19(16)25/h5-12H,1-4H3
InChIKeyZXMXYSBBPUOXDN-UHFFFAOYSA-N
XLogP2.95
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
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

propan-2-yl 4-[5-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 1007579
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
propan-2-yl 4-(5-formylfuran-2-yl)benzoate
CID 17274103
propan-2-yl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1108403
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007559
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
propan-2-yl 4-[4-(5-formylfuran-2-yl)phenyl]benzoate
CID 169333865
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
ethyl 4-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 6531184
methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433387

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 3120581) is propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1.
What is the InChIKey of propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is ZXMXYSBBPUOXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12(2)28-20(26)14-7-5-13(6-8-14)17-10-9-15(29-17)11-16-18(24)22(3)21(27)23(4)19(16)25/h5-12H,1-4H3.
What are the key properties of propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3120581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).