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

C16H18BrNO3 — CID 106853310

IUPAC2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1ccoc1Br
InChIInChI=1S/C16H18BrNO3/c1-9-6-11-12(7-16(2,3)8-13(11)21-9)18-15(19)10-4-5-20-14(10)17/h4-6,12H,7-8H2,1-3H3,(H,18,19)
InChIKeyPMECDTYRKQKFGK-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.39
Rot. Bonds2

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

2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide (PubChem CID 106853310) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
PubChem CID106853310
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1ccoc1Br
InChIInChI=1S/C16H18BrNO3/c1-9-6-11-12(7-16(2,3)8-13(11)21-9)18-15(19)10-4-5-20-14(10)17/h4-6,12H,7-8H2,1-3H3,(H,18,19)
InChIKeyPMECDTYRKQKFGK-UHFFFAOYSA-N
XLogP4.39
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-bromo-2,5-dimethyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 55782819
3,4,5-trimethoxy-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55782557
3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
CID 95976044
2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
3-fluoro-4-methoxy-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 47047556
1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide
CID 87020450
3-(methylsulfinylmethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 47057883
1-amino-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)cyclobutane-1-carboxamide
CID 81179233
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55815738
N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 136580054
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The IUPAC name of 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide (CID 106853310) is 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)c1ccoc1Br.
What is the InChIKey of 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
The InChIKey is PMECDTYRKQKFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-9-6-11-12(7-16(2,3)8-13(11)21-9)18-15(19)10-4-5-20-14(10)17/h4-6,12H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide?
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide has a molecular weight of 352.23 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide is sourced from PubChem (CID 106853310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).