1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea

C23H26N2O3 — CID 90578657

IUPAC1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1C
InChIInChI=1S/C23H26N2O3/c1-16-10-11-19(14-17(16)2)25-22(26)24-12-5-6-13-27-20-9-7-8-18-15-23(3,4)28-21(18)20/h7-11,14H,12-13,15H2,1-4H3,(H2,24,25,26)
InChIKeyDSMMYXLGMMZODS-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.22
Rot. Bonds4

About 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea

1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 90578657) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
PubChem CID90578657
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1C
InChIInChI=1S/C23H26N2O3/c1-16-10-11-19(14-17(16)2)25-22(26)24-12-5-6-13-27-20-9-7-8-18-15-23(3,4)28-21(18)20/h7-11,14H,12-13,15H2,1-4H3,(H2,24,25,26)
InChIKeyDSMMYXLGMMZODS-UHFFFAOYSA-N
XLogP4.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90578620
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
CID 90578676
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3,4-dimethylphenyl)benzamide
CID 26842060
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
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]-2-(3-methylphenoxy)acetamide
CID 90578519
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea
CID 38234241
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea (CID 90578657) is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1C.
What is the InChIKey of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is DSMMYXLGMMZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-10-11-19(14-17(16)2)25-22(26)24-12-5-6-13-27-20-9-7-8-18-15-23(3,4)28-21(18)20/h7-11,14H,12-13,15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea?
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 378.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 90578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).