ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate

C16H18O4 — CID 114733054

IUPACethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc2cccc(C)c2o1
InChIInChI=1S/C16H18O4/c1-3-19-15(18)8-7-13(17)10-14-9-12-6-4-5-11(2)16(12)20-14/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyOSGRHWSJJODDFA-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.20
Rot. Bonds6

About ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate

ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate (PubChem CID 114733054) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
PubChem CID114733054
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1cc2cccc(C)c2o1
InChIInChI=1S/C16H18O4/c1-3-19-15(18)8-7-13(17)10-14-9-12-6-4-5-11(2)16(12)20-14/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyOSGRHWSJJODDFA-UHFFFAOYSA-N
XLogP3.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
2-(methoxymethyl)-7-methyl-1-benzofuran
CID 117186379
ethyl 4-oxo-5-(2,4,5-trimethylphenyl)pentanoate
CID 64990371
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate
CID 114733035
3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one
CID 105132052
2-(2-chloroethyl)-7-methyl-1-benzofuran
CID 114732789
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
ethyl 2-(7-hydroxy-1,3-benzoxazol-2-yl)acetate
CID 102591089
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
ethyl 5-(2,3-dihydro-1-benzofuran-7-yl)-4-oxopentanoate
CID 114746816

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate (CID 114733054) is ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cc1cc2cccc(C)c2o1.
What is the InChIKey of ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate?
The InChIKey is OSGRHWSJJODDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-19-15(18)8-7-13(17)10-14-9-12-6-4-5-11(2)16(12)20-14/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate?
ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate has a molecular weight of 274.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate is sourced from PubChem (CID 114733054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).