5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

C24H30N2O3 — CID 22935595

IUPAC5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-15-16(2)22-20(23(27)24(4,5)29-22)17(3)21(15)26-13-11-25(12-14-26)18-7-9-19(28-6)10-8-18/h7-10H,11-14H2,1-6H3
InChIKeyGNAYTOOUVUIGPH-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.30
Rot. Bonds3

About 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one

5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (PubChem CID 22935595) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
PubChem CID22935595
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C24H30N2O3/c1-15-16(2)22-20(23(27)24(4,5)29-22)17(3)21(15)26-13-11-25(12-14-26)18-7-9-19(28-6)10-8-18/h7-10H,11-14H2,1-6H3
InChIKeyGNAYTOOUVUIGPH-UHFFFAOYSA-N
XLogP4.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one (CID 22935595) is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The canonical SMILES for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(=O)C(C)(C)O4)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
The InChIKey is GNAYTOOUVUIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15-16(2)22-20(23(27)24(4,5)29-22)17(3)21(15)26-13-11-25(12-14-26)18-7-9-19(28-6)10-8-18/h7-10H,11-14H2,1-6H3.
What are the key properties of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one?
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one has a molecular weight of 394.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one is sourced from PubChem (CID 22935595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).