3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

C21H23ClO4 — CID 70650724

IUPAC3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2cccc3c2OC(C)(C)C3)cc1Cl)C(=O)O
InChIInChI=1S/C21H23ClO4/c1-13(20(23)24)9-14-7-8-17(10-18(14)22)25-12-16-6-4-5-15-11-21(2,3)26-19(15)16/h4-8,10,13H,9,11-12H2,1-3H3,(H,23,24)
InChIKeyZCJRNNRVCSUWJX-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.90
Rot. Bonds6

About 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 70650724) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID70650724
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCc2cccc3c2OC(C)(C)C3)cc1Cl)C(=O)O
InChIInChI=1S/C21H23ClO4/c1-13(20(23)24)9-14-7-8-17(10-18(14)22)25-12-16-6-4-5-15-11-21(2,3)26-19(15)16/h4-8,10,13H,9,11-12H2,1-3H3,(H,23,24)
InChIKeyZCJRNNRVCSUWJX-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-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 70650724) is 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCc2cccc3c2OC(C)(C)C3)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is ZCJRNNRVCSUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-13(20(23)24)9-14-7-8-17(10-18(14)22)25-12-16-6-4-5-15-11-21(2,3)26-19(15)16/h4-8,10,13H,9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
3-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-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-[2-chloro-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70650724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).