ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate

C16H20O4 — CID 64507465

IUPACethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H20O4/c1-4-19-14(18)9-8-13(17)12-7-5-6-11-10-16(2,3)20-15(11)12/h5-7H,4,8-10H2,1-3H3
InChIKeyVCGUXUGFSFLNNG-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate

ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate (PubChem CID 64507465) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
PubChem CID64507465
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H20O4/c1-4-19-14(18)9-8-13(17)12-7-5-6-11-10-16(2,3)20-15(11)12/h5-7H,4,8-10H2,1-3H3
InChIKeyVCGUXUGFSFLNNG-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
ethyl 3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-oxoethyl]amino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 21154468
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855707
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-ethoxyethanamine
CID 66073414
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate (CID 64507465) is ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate?
The InChIKey is VCGUXUGFSFLNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-19-14(18)9-8-13(17)12-7-5-6-11-10-16(2,3)20-15(11)12/h5-7H,4,8-10H2,1-3H3.
What are the key properties of ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate?
ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate has a molecular weight of 276.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-oxobutanoate is sourced from PubChem (CID 64507465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).