2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one

C26H31NO4 — CID 143781963

IUPAC2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(CCOCCCCOc2cccc3c2OC(C)(C)C3)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H31NO4/c1-18-21(27-22-11-5-4-10-20(22)24(18)28)13-16-29-14-6-7-15-30-23-12-8-9-19-17-26(2,3)31-25(19)23/h4-5,8-12H,6-7,13-17H2,1-3H3,(H,27,28)
InChIKeyXEEIZAPINSOWGV-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.97
Rot. Bonds9

About 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one

2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one (PubChem CID 143781963) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one
PubChem CID143781963
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(CCOCCCCOc2cccc3c2OC(C)(C)C3)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H31NO4/c1-18-21(27-22-11-5-4-10-20(22)24(18)28)13-16-29-14-6-7-15-30-23-12-8-9-19-17-26(2,3)31-25(19)23/h4-5,8-12H,6-7,13-17H2,1-3H3,(H,27,28)
InChIKeyXEEIZAPINSOWGV-UHFFFAOYSA-N
XLogP4.97
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one (CID 143781963) is 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one is Cc1c(CCOCCCCOc2cccc3c2OC(C)(C)C3)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is XEEIZAPINSOWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-18-21(27-22-11-5-4-10-20(22)24(18)28)13-16-29-14-6-7-15-30-23-12-8-9-19-17-26(2,3)31-25(19)23/h4-5,8-12H,6-7,13-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one?
2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 421.54 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butoxy]ethyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 143781963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).