3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C21H22F2O4 — CID 46836472

IUPAC3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2cccc3c2OC(C)C3C)c(F)c1)C(=O)O
InChIInChI=1S/C21H22F2O4/c1-11(21(24)25)7-14-8-17(22)20(18(23)9-14)26-10-15-5-4-6-16-12(2)13(3)27-19(15)16/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,24,25)
InChIKeyHSOAKAWCVXYAIM-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.69
Rot. Bonds6

About 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 46836472) has the molecular formula C21H22F2O4 and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID46836472
Molecular FormulaC21H22F2O4
Molecular Weight376.40 g/mol
Exact Mass376.15
IUPAC Name3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(OCc2cccc3c2OC(C)C3C)c(F)c1)C(=O)O
InChIInChI=1S/C21H22F2O4/c1-11(21(24)25)7-14-8-17(22)20(18(23)9-14)26-10-15-5-4-6-16-12(2)13(3)27-19(15)16/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,24,25)
InChIKeyHSOAKAWCVXYAIM-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 59455543
3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 58566460
1-[4-[(2-bromophenyl)methoxy]-3,5-difluorophenyl]propan-2-amine
CID 79882528
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
CID 46836341
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
CID 117442171
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 90418540
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-[4-(2-aminopropyl)-2,6-difluorophenoxy]-2-methylpropanamide
CID 79887691
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 46836472) is 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CC(Cc1cc(F)c(OCc2cccc3c2OC(C)C3C)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is HSOAKAWCVXYAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4/c1-11(21(24)25)7-14-8-17(22)20(18(23)9-14)26-10-15-5-4-6-16-12(2)13(3)27-19(15)16/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 376.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 46836472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).