1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide

C23H23NO4 — CID 5301483

IUPAC1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)C23C(=O)Oc4ccccc4C2C3C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26)
InChIKeyRICYKHWFWHJOBY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.87
Rot. Bonds3

About 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide

1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide (PubChem CID 5301483) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
PubChem CID5301483
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)C23C(=O)Oc4ccccc4C2C3C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26)
InChIKeyRICYKHWFWHJOBY-UHFFFAOYSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide (CID 5301483) is 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide is Cc1ccc(NC(=O)C23C(=O)Oc4ccccc4C2C3C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
The InChIKey is RICYKHWFWHJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-13-9-11-14(12-10-13)24-20(26)23-17(18(23)19(25)22(2,3)4)15-7-5-6-8-16(15)28-21(23)27/h5-12,17-18H,1-4H3,(H,24,26).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide?
1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 5301483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).