4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C27H32N2O4 — CID 56971091

IUPAC4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O4/c1-17(21-6-7-23-25(19(21)3)16-33-27(23)31)14-29-12-10-28(11-13-29)9-8-20-4-5-22-24(18(20)2)15-32-26(22)30/h4-7,17H,8-16H2,1-3H3
InChIKeyVXYCOZOZNNSDOG-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.61
Rot. Bonds6

About 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 56971091) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID56971091
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C27H32N2O4/c1-17(21-6-7-23-25(19(21)3)16-33-27(23)31)14-29-12-10-28(11-13-29)9-8-20-4-5-22-24(18(20)2)15-32-26(22)30/h4-7,17H,8-16H2,1-3H3
InChIKeyVXYCOZOZNNSDOG-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 56971091) is 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is VXYCOZOZNNSDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-17(21-6-7-23-25(19(21)3)16-33-27(23)31)14-29-12-10-28(11-13-29)9-8-20-4-5-22-24(18(20)2)15-32-26(22)30/h4-7,17H,8-16H2,1-3H3.
What are the key properties of 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 448.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 56971091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).