(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate

C19H16O4 — CID 16577444

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C19H16O4/c1-12-15-10-6-7-11-16(15)23-18(12)19(21)22-13(2)17(20)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyHBNHQKGUXWUKIH-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.17
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate

(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16577444) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16577444
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C19H16O4/c1-12-15-10-6-7-11-16(15)23-18(12)19(21)22-13(2)17(20)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyHBNHQKGUXWUKIH-UHFFFAOYSA-N
XLogP4.17
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate (CID 16577444) is (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)c2ccccc2)oc2ccccc12.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HBNHQKGUXWUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12-15-10-6-7-11-16(15)23-18(12)19(21)22-13(2)17(20)14-8-4-3-5-9-14/h3-11,13H,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16577444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).