ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate

C16H18O5 — CID 3124075

IUPACethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12
InChIInChI=1S/C16H18O5/c1-4-20-15(18)8-6-13(17)16-10(2)21-14-7-5-11(19-3)9-12(14)16/h5,7,9H,4,6,8H2,1-3H3
InChIKeyYFVNTODVGQDNFC-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate

ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate (PubChem CID 3124075) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
PubChem CID3124075
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12
InChIInChI=1S/C16H18O5/c1-4-20-15(18)8-6-13(17)16-10(2)21-14-7-5-11(19-3)9-12(14)16/h5,7,9H,4,6,8H2,1-3H3
InChIKeyYFVNTODVGQDNFC-UHFFFAOYSA-N
XLogP3.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 13415654
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
N-(3-ethyl-2-hydroxypentyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111115760
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387
butyl 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]benzoate
CID 51065492
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
N-(4-carbamoylphenyl)-5-methoxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 71939160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate (CID 3124075) is ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1c(C)oc2ccc(OC)cc12.
What is the InChIKey of ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate?
The InChIKey is YFVNTODVGQDNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-15(18)8-6-13(17)16-10(2)21-14-7-5-11(19-3)9-12(14)16/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate?
ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate has a molecular weight of 290.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate is sourced from PubChem (CID 3124075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).