3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid

C22H20F2O4 — CID 59455543

IUPAC3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c(-c2ccccc2)o1
InChIInChI=1S/C22H20F2O4/c1-13(22(25)26)8-15-10-18(23)21(19(24)11-15)27-12-17-9-14(2)28-20(17)16-6-4-3-5-7-16/h3-7,9-11,13H,8,12H2,1-2H3,(H,25,26)
InChIKeyWYNMOXRREZNOCJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP5.38
Rot. Bonds7

About 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 59455543) has the molecular formula C22H20F2O4 and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID59455543
Molecular FormulaC22H20F2O4
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c(-c2ccccc2)o1
InChIInChI=1S/C22H20F2O4/c1-13(22(25)26)8-15-10-18(23)21(19(24)11-15)27-12-17-9-14(2)28-20(17)16-6-4-3-5-7-16/h3-7,9-11,13H,8,12H2,1-2H3,(H,25,26)
InChIKeyWYNMOXRREZNOCJ-UHFFFAOYSA-N
XLogP5.38
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 46836472
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
CID 117442171
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 58566460
3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 58566370
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
CID 90418540
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid
CID 68829380
1-[4-[(2-bromophenyl)methoxy]-3,5-difluorophenyl]propan-2-amine
CID 79882528

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 59455543) is 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid is Cc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c(-c2ccccc2)o1.
What is the InChIKey of 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is WYNMOXRREZNOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O4/c1-13(22(25)26)8-15-10-18(23)21(19(24)11-15)27-12-17-9-14(2)28-20(17)16-6-4-3-5-7-16/h3-7,9-11,13H,8,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid?
3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 386.39 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59455543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).