3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

C25H30N2O3 — CID 55771774

About 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one

3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (PubChem CID 55771774) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

• Compound Name: 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
• PubChem CID: 55771774
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one
• SMILES: Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C25H30N2O3/c1-18-22-20(28)16-25(2,3)17-21(22)30-23(18)24(29)27-14-12-26(13-15-27)11-7-10-19-8-5-4-6-9-19/h4-10H,11-17H2,1-3H3/b10-7+
• InChIKey: WQJOGSYQKOHUJP-JXMROGBWSA-N
• XLogP: 4.21
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?

The IUPAC name of 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one (CID 55771774) is 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one.

What is the SMILES notation for 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?

The canonical SMILES for 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2.

What is the InChIKey of 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?

The InChIKey is WQJOGSYQKOHUJP-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-22-20(28)16-25(2,3)17-21(22)30-23(18)24(29)27-14-12-26(13-15-27)11-7-10-19-8-5-4-6-9-19/h4-10H,11-17H2,1-3H3/b10-7+.

What are the key properties of 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one?

3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 406.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,6-trimethyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 55771774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).