5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide

C19H18BrNO4 — CID 90578545

IUPAC5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)c3ccc(Br)o3)c2O1
InChIInChI=1S/C19H18BrNO4/c1-19(2)12-13-6-5-7-14(17(13)25-19)23-11-4-3-10-21-18(22)15-8-9-16(20)24-15/h5-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyDJVFNBZAOWSGGK-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.57
Rot. Bonds4

About 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide

5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide (PubChem CID 90578545) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
PubChem CID90578545
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)c3ccc(Br)o3)c2O1
InChIInChI=1S/C19H18BrNO4/c1-19(2)12-13-6-5-7-14(17(13)25-19)23-11-4-3-10-21-18(22)15-8-9-16(20)24-15/h5-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyDJVFNBZAOWSGGK-UHFFFAOYSA-N
XLogP3.57
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]acetamide
CID 90578530
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 90578572
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636
3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
CID 90578605
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90578620
5-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)furan-2-carboxamide
CID 90578147
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
CID 71802916
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90578398
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide (CID 90578545) is 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide is CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccc(Br)o3)c2O1.
What is the InChIKey of 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide?
The InChIKey is DJVFNBZAOWSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-19(2)12-13-6-5-7-14(17(13)25-19)23-11-4-3-10-21-18(22)15-8-9-16(20)24-15/h5-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide?
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide is sourced from PubChem (CID 90578545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).