4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide

C18H22BrNO3 — CID 55782819

IUPAC4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c(C)oc(C)c1Br
InChIInChI=1S/C18H22BrNO3/c1-9-6-12-13(7-18(4,5)8-14(12)22-9)20-17(21)15-10(2)23-11(3)16(15)19/h6,13H,7-8H2,1-5H3,(H,20,21)
InChIKeyGDZQSSGEHFWXLS-UHFFFAOYSA-N
MW380.28 g/mol
LogP5.00
Rot. Bonds2

About 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide

4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide (PubChem CID 55782819) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
PubChem CID55782819
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c(C)oc(C)c1Br
InChIInChI=1S/C18H22BrNO3/c1-9-6-12-13(7-18(4,5)8-14(12)22-9)20-17(21)15-10(2)23-11(3)16(15)19/h6,13H,7-8H2,1-5H3,(H,20,21)
InChIKeyGDZQSSGEHFWXLS-UHFFFAOYSA-N
XLogP5.00
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The IUPAC name of 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide (CID 55782819) is 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide.
What is the SMILES notation for 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The canonical SMILES for 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c(C)oc(C)c1Br.
What is the InChIKey of 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The InChIKey is GDZQSSGEHFWXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-9-6-12-13(7-18(4,5)8-14(12)22-9)20-17(21)15-10(2)23-11(3)16(15)19/h6,13H,7-8H2,1-5H3,(H,20,21).
What are the key properties of 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide has a molecular weight of 380.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide is sourced from PubChem (CID 55782819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).