2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid

C24H17NO5 — CID 19417828

IUPAC2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid
SMILESCc1c(C(=O)c2ccc(-c3ccccc3)cc2)oc2cc(NC(=O)C(=O)O)ccc12
InChIInChI=1S/C24H17NO5/c1-14-19-12-11-18(25-23(27)24(28)29)13-20(19)30-22(14)21(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyVABIBUPDOKNYKJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.66
Rot. Bonds4

About 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid

2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid (PubChem CID 19417828) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid
PubChem CID19417828
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid
SMILESCc1c(C(=O)c2ccc(-c3ccccc3)cc2)oc2cc(NC(=O)C(=O)O)ccc12
InChIInChI=1S/C24H17NO5/c1-14-19-12-11-18(25-23(27)24(28)29)13-20(19)30-22(14)21(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,27)(H,28,29)
InChIKeyVABIBUPDOKNYKJ-UHFFFAOYSA-N
XLogP4.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid (CID 19417828) is 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid is Cc1c(C(=O)c2ccc(-c3ccccc3)cc2)oc2cc(NC(=O)C(=O)O)ccc12.
What is the InChIKey of 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid?
The InChIKey is VABIBUPDOKNYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO5/c1-14-19-12-11-18(25-23(27)24(28)29)13-20(19)30-22(14)21(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid?
2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid has a molecular weight of 399.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(4-phenylbenzoyl)-1-benzofuran-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 19417828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).