N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

C23H21NO4 — CID 8016023

IUPACN-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
SMILESCc1cc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)C(C)C)c2cc1C
InChIInChI=1S/C23H21NO4/c1-12(2)23(26)24-21-15-7-5-6-8-18(15)28-22(21)17-11-20(25)27-19-10-14(4)13(3)9-16(17)19/h5-12H,1-4H3,(H,24,26)
InChIKeySJMXOKDFQWHPRK-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.42
Rot. Bonds3

About N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide

N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide (PubChem CID 8016023) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
PubChem CID8016023
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC NameN-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide
SMILESCc1cc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)C(C)C)c2cc1C
InChIInChI=1S/C23H21NO4/c1-12(2)23(26)24-21-15-7-5-6-8-18(15)28-22(21)17-11-20(25)27-19-10-14(4)13(3)9-16(17)19/h5-12H,1-4H3,(H,24,26)
InChIKeySJMXOKDFQWHPRK-UHFFFAOYSA-N
XLogP5.42
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide?
The IUPAC name of N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide (CID 8016023) is N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide is Cc1cc2oc(=O)cc(-c3oc4ccccc4c3NC(=O)C(C)C)c2cc1C.
What is the InChIKey of N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide?
The InChIKey is SJMXOKDFQWHPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-12(2)23(26)24-21-15-7-5-6-8-18(15)28-22(21)17-11-20(25)27-19-10-14(4)13(3)9-16(17)19/h5-12H,1-4H3,(H,24,26).
What are the key properties of N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide?
N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide has a molecular weight of 375.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methylpropanamide is sourced from PubChem (CID 8016023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).