3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid

C15H16ClNO4 — CID 119190805

IUPAC3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C15H16ClNO4/c1-3-17(8-7-12(18)19)15(20)13-9(2)10-5-4-6-11(16)14(10)21-13/h4-6H,3,7-8H2,1-2H3,(H,18,19)
InChIKeySSQFNYORNTUERL-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.33
Rot. Bonds5

About 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid

3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid (PubChem CID 119190805) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid
PubChem CID119190805
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C15H16ClNO4/c1-3-17(8-7-12(18)19)15(20)13-9(2)10-5-4-6-11(16)14(10)21-13/h4-6H,3,7-8H2,1-2H3,(H,18,19)
InChIKeySSQFNYORNTUERL-UHFFFAOYSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid (CID 119190805) is 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1oc2c(Cl)cccc2c1C.
What is the InChIKey of 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid?
The InChIKey is SSQFNYORNTUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-3-17(8-7-12(18)19)15(20)13-9(2)10-5-4-6-11(16)14(10)21-13/h4-6H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid?
3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid has a molecular weight of 309.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119190805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).