(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone

C20H25NO2 — CID 10710181

IUPAC(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H25NO2/c1-19(2,3)14-10-13(17(22)16-8-7-9-21(16)6)11-15-18(14)23-12-20(15,4)5/h7-11H,12H2,1-6H3
InChIKeyZAEMKGJZZJJJLD-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.22
Rot. Bonds2

About (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone

(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone (PubChem CID 10710181) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone
PubChem CID10710181
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C20H25NO2/c1-19(2,3)14-10-13(17(22)16-8-7-9-21(16)6)11-15-18(14)23-12-20(15,4)5/h7-11H,12H2,1-6H3
InChIKeyZAEMKGJZZJJJLD-UHFFFAOYSA-N
XLogP4.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone (CID 10710181) is (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone?
The InChIKey is ZAEMKGJZZJJJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-19(2,3)14-10-13(17(22)16-8-7-9-21(16)6)11-15-18(14)23-12-20(15,4)5/h7-11H,12H2,1-6H3.
What are the key properties of (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone?
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone has a molecular weight of 311.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 10710181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).