4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid

C15H18O4 — CID 77005442

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H18O4/c1-10(7-13(16)17)9-18-12-6-4-5-11-8-15(2,3)19-14(11)12/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyJWTGXYGIQTYDMJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.81
Rot. Bonds4

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid (PubChem CID 77005442) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
PubChem CID77005442
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H18O4/c1-10(7-13(16)17)9-18-12-6-4-5-11-8-15(2,3)19-14(11)12/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyJWTGXYGIQTYDMJ-UHFFFAOYSA-N
XLogP2.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(furan-2-yl)ethanone
CID 43412852
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethyl-N-phenylacetamide
CID 8551594
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855724
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid (CID 77005442) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid is CC(=CC(=O)O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid?
The InChIKey is JWTGXYGIQTYDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(7-13(16)17)9-18-12-6-4-5-11-8-15(2,3)19-14(11)12/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).