4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid

C22H25ClO4 — CID 58566421

IUPAC4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H25ClO4/c1-14(9-20(24)25)8-15-4-6-19(7-5-15)26-13-17-11-18(23)10-16-12-22(2,3)27-21(16)17/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeyJLYLRHUSGJRWPO-UHFFFAOYSA-N
MW388.89 g/mol
LogP5.29
Rot. Bonds7

About 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid

4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid (PubChem CID 58566421) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid
PubChem CID58566421
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H25ClO4/c1-14(9-20(24)25)8-15-4-6-19(7-5-15)26-13-17-11-18(23)10-16-12-22(2,3)27-21(16)17/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeyJLYLRHUSGJRWPO-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid (CID 58566421) is 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid?
The InChIKey is JLYLRHUSGJRWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-14(9-20(24)25)8-15-4-6-19(7-5-15)26-13-17-11-18(23)10-16-12-22(2,3)27-21(16)17/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid?
4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid has a molecular weight of 388.89 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 58566421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).