2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C21H24N2O5 — CID 138994939

IUPAC2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cc(C(=O)N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c(C)o1
InChIInChI=1S/C21H24N2O5/c1-12-11-15(14(3)27-12)20(25)22-7-9-23(10-8-22)21(26)19-13(2)18-16(24)5-4-6-17(18)28-19/h11H,4-10H2,1-3H3
InChIKeyVAWQEZFOYBBCSB-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.92
Rot. Bonds2

About 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 138994939) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID138994939
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cc(C(=O)N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c(C)o1
InChIInChI=1S/C21H24N2O5/c1-12-11-15(14(3)27-12)20(25)22-7-9-23(10-8-22)21(26)19-13(2)18-16(24)5-4-6-17(18)28-19/h11H,4-10H2,1-3H3
InChIKeyVAWQEZFOYBBCSB-UHFFFAOYSA-N
XLogP2.92
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 138994939) is 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1cc(C(=O)N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c(C)o1.
What is the InChIKey of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is VAWQEZFOYBBCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12-11-15(14(3)27-12)20(25)22-7-9-23(10-8-22)21(26)19-13(2)18-16(24)5-4-6-17(18)28-19/h11H,4-10H2,1-3H3.
What are the key properties of 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 384.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 138994939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).