3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

C19H21FO3 — CID 156728572

IUPAC3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
SMILESCOc1ccc(C)c(-c2cc(C)c(F)c(CCC(=O)O)c2)c1C
InChIInChI=1S/C19H21FO3/c1-11-5-7-16(23-4)13(3)18(11)15-9-12(2)19(20)14(10-15)6-8-17(21)22/h5,7,9-10H,6,8H2,1-4H3,(H,21,22)
InChIKeyFSBMBHGJMXUVCF-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.44
Rot. Bonds5

About 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (PubChem CID 156728572) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
PubChem CID156728572
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
SMILESCOc1ccc(C)c(-c2cc(C)c(F)c(CCC(=O)O)c2)c1C
InChIInChI=1S/C19H21FO3/c1-11-5-7-16(23-4)13(3)18(11)15-9-12(2)19(20)14(10-15)6-8-17(21)22/h5,7,9-10H,6,8H2,1-4H3,(H,21,22)
InChIKeyFSBMBHGJMXUVCF-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 159449038
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
2-[acetyl(methyl)amino]-4-methylpentanamide;ethyl 3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728629
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
2-(4-fluoro-3-methoxy-5-methylphenyl)acetic acid
CID 117287612
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (CID 156728572) is 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is COc1ccc(C)c(-c2cc(C)c(F)c(CCC(=O)O)c2)c1C.
What is the InChIKey of 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The InChIKey is FSBMBHGJMXUVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3/c1-11-5-7-16(23-4)13(3)18(11)15-9-12(2)19(20)14(10-15)6-8-17(21)22/h5,7,9-10H,6,8H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid has a molecular weight of 316.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is sourced from PubChem (CID 156728572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).