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

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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).