ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate

C21H20O4 — CID 122484777

IUPACethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(C)cc12
InChIInChI=1S/C21H20O4/c1-4-24-21(23)14(3)18-16-12-13(2)10-11-17(16)25-20(18)19(22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyUNODXSQQZHJXEN-AWEZNQCLSA-N
MW336.39 g/mol
LogP4.64
Rot. Bonds5

About ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate

ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate (PubChem CID 122484777) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate
PubChem CID122484777
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(C)cc12
InChIInChI=1S/C21H20O4/c1-4-24-21(23)14(3)18-16-12-13(2)10-11-17(16)25-20(18)19(22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1
InChIKeyUNODXSQQZHJXEN-AWEZNQCLSA-N
XLogP4.64
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
CID 122484797
methyl 2-(2-benzoyl-1-benzofuran-3-yl)propanoate
CID 91663330
methyl 2-(2-benzoyl-5-methoxy-1-benzofuran-3-yl)butanoate
CID 134238319
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl (2S)-2-phenylpropanoate
CID 7204861
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-(4-bromobenzoyl)-6-methylquinoline-4-carboxylate
CID 164676431
ethyl 2-amino-3-(2-methylacridin-9-yl)propanoate
CID 170885105
[3-(3-butoxy-3-hydroxy-2-methylpropyl)-1-benzofuran-2-yl]-phenylmethanone
CID 123280440
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate (CID 122484777) is ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate is CCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(C)cc12.
What is the InChIKey of ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate?
The InChIKey is UNODXSQQZHJXEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20O4/c1-4-24-21(23)14(3)18-16-12-13(2)10-11-17(16)25-20(18)19(22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate?
ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate has a molecular weight of 336.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-benzoyl-5-methyl-1-benzofuran-3-yl)propanoate is sourced from PubChem (CID 122484777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).