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

C20H17ClO4 — CID 122484797

IUPACethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H17ClO4/c1-3-24-20(23)12(2)17-15-11-14(21)9-10-16(15)25-19(17)18(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyNAUJTJIMEYNYSR-LBPRGKRZSA-N
MW356.81 g/mol
LogP4.98
Rot. Bonds5

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

ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate (PubChem CID 122484797) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
PubChem CID122484797
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Nameethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate
SMILESCCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C20H17ClO4/c1-3-24-20(23)12(2)17-15-11-14(21)9-10-16(15)25-19(17)18(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyNAUJTJIMEYNYSR-LBPRGKRZSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate (CID 122484797) is ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate is CCOC(=O)[C@@H](C)c1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12.
What is the InChIKey of ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate?
The InChIKey is NAUJTJIMEYNYSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClO4/c1-3-24-20(23)12(2)17-15-11-14(21)9-10-16(15)25-19(17)18(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate?
ethyl (2S)-2-(2-benzoyl-5-chloro-1-benzofuran-3-yl)propanoate has a molecular weight of 356.81 g/mol, XLogP of 4.98, 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-chloro-1-benzofuran-3-yl)propanoate is sourced from PubChem (CID 122484797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).