2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid

C20H23NO5 — CID 70566078

IUPAC2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid
SMILESCCC(C#N)C(c1ccc2c(C)c(C)oc2c1)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C20H23NO5/c1-5-13(10-21)17(20(6-2,18(22)23)19(24)25)14-7-8-15-11(3)12(4)26-16(15)9-14/h7-9,13,17H,5-6H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyKDWCPYMMIRYXAE-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.25
Rot. Bonds7

About 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid

2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid (PubChem CID 70566078) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid
PubChem CID70566078
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid
SMILESCCC(C#N)C(c1ccc2c(C)c(C)oc2c1)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C20H23NO5/c1-5-13(10-21)17(20(6-2,18(22)23)19(24)25)14-7-8-15-11(3)12(4)26-16(15)9-14/h7-9,13,17H,5-6H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyKDWCPYMMIRYXAE-UHFFFAOYSA-N
XLogP4.25
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid (CID 70566078) is 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid is CCC(C#N)C(c1ccc2c(C)c(C)oc2c1)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid?
The InChIKey is KDWCPYMMIRYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-13(10-21)17(20(6-2,18(22)23)19(24)25)14-7-8-15-11(3)12(4)26-16(15)9-14/h7-9,13,17H,5-6H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid?
2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid has a molecular weight of 357.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(2,3-dimethyl-1-benzofuran-6-yl)butyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 70566078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).