3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid

C20H17NO5 — CID 168654812

IUPAC3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12
InChIInChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyZXQOBDSXROLOQK-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.04
Rot. Bonds6

About 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid

3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 168654812) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID168654812
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12
InChIInChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyZXQOBDSXROLOQK-UHFFFAOYSA-N
XLogP4.04
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid (CID 168654812) is 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZXQOBDSXROLOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-oxo-4-phenylbutanoyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 168654812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).