3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid

C19H16ClNO4 — CID 59335902

IUPAC3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)NCCC(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H16ClNO4/c1-11-15-7-4-13(12-2-5-14(20)6-3-12)10-16(15)25-18(11)19(24)21-9-8-17(22)23/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23)
InChIKeyNJOJFXYTUHQKKK-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.27
Rot. Bonds5

About 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid

3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid (PubChem CID 59335902) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid
PubChem CID59335902
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)NCCC(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H16ClNO4/c1-11-15-7-4-13(12-2-5-14(20)6-3-12)10-16(15)25-18(11)19(24)21-9-8-17(22)23/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23)
InChIKeyNJOJFXYTUHQKKK-UHFFFAOYSA-N
XLogP4.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid (CID 59335902) is 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid is Cc1c(C(=O)NCCC(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid?
The InChIKey is NJOJFXYTUHQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-11-15-7-4-13(12-2-5-14(20)6-3-12)10-16(15)25-18(11)19(24)21-9-8-17(22)23/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid?
3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid has a molecular weight of 357.79 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59335902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).