3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid

C21H23ClO4 — CID 58566466

IUPAC3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2c(Cl)ccc3c2CC(C)(C)O3)cc1)C(=O)O
InChIInChI=1S/C21H23ClO4/c1-13(20(23)24)10-14-4-6-15(7-5-14)25-12-17-16-11-21(2,3)26-19(16)9-8-18(17)22/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyHXLYFUAJNFNALR-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.90
Rot. Bonds6

About 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 58566466) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID58566466
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2c(Cl)ccc3c2CC(C)(C)O3)cc1)C(=O)O
InChIInChI=1S/C21H23ClO4/c1-13(20(23)24)10-14-4-6-15(7-5-14)25-12-17-16-11-21(2,3)26-19(16)9-8-18(17)22/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyHXLYFUAJNFNALR-UHFFFAOYSA-N
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic 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

3-[4-[[2,2-dimethyl-4-(trifluoromethyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 46836407
(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methanol
CID 58566665
3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 46836542
3-[4-[[2,2-dimethyl-5-(2-methyliminohydrazinyl)-3H-1-benzofuran-7-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 89468590
3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 70650724
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid
CID 58566421
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 58566466) is 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCc2c(Cl)ccc3c2CC(C)(C)O3)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is HXLYFUAJNFNALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-13(20(23)24)10-14-4-6-15(7-5-14)25-12-17-16-11-21(2,3)26-19(16)9-8-18(17)22/h4-9,13H,10-12H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid?
3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 374.86 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58566466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).