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

C23H28N2O4 — CID 4904115

IUPAC2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCOc1ccccc1N1CCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C23H28N2O4/c1-15-20-17(26)13-23(2,3)14-19(20)29-21(15)22(27)25-11-9-24(10-12-25)16-7-5-6-8-18(16)28-4/h5-8H,9-14H2,1-4H3
InChIKeyUAKGRTOWVTVOPI-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.71
Rot. Bonds3

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

2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 4904115) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID4904115
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCOc1ccccc1N1CCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1
InChIInChI=1S/C23H28N2O4/c1-15-20-17(26)13-23(2,3)14-19(20)29-21(15)22(27)25-11-9-24(10-12-25)16-7-5-6-8-18(16)28-4/h5-8H,9-14H2,1-4H3
InChIKeyUAKGRTOWVTVOPI-UHFFFAOYSA-N
XLogP3.71
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 4904115) is 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is COc1ccccc1N1CCN(C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is UAKGRTOWVTVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-20-17(26)13-23(2,3)14-19(20)29-21(15)22(27)25-11-9-24(10-12-25)16-7-5-6-8-18(16)28-4/h5-8H,9-14H2,1-4H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 396.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 4904115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).