4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C29H28N2O4 — CID 45272336

IUPAC4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)CC2CCc2ccccc2)cc1
InChIInChI=1S/C29H28N2O4/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3
InChIKeyZOHNJGGAOGJSFT-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.93
Rot. Bonds7

About 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 45272336) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID45272336
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)CC2CCc2ccccc2)cc1
InChIInChI=1S/C29H28N2O4/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3
InChIKeyZOHNJGGAOGJSFT-UHFFFAOYSA-N
XLogP4.93
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 45272336) is 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)CC2CCc2ccccc2)cc1.
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is ZOHNJGGAOGJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-34-25-15-12-22(13-16-25)18-31-24(14-11-21-7-3-2-4-8-21)19-30(20-28(31)32)29(33)27-17-23-9-5-6-10-26(23)35-27/h2-10,12-13,15-17,24H,11,14,18-20H2,1H3.
What are the key properties of 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 45272336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).