3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid

C23H22FNO3 — CID 90644296

IUPAC3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cn2)c1
InChIInChI=1S/C23H22FNO3/c1-15-5-3-6-16(2)22(15)19-8-4-7-18(11-19)14-28-21-10-9-17(13-25-21)12-20(24)23(26)27/h3-11,13,20H,12,14H2,1-2H3,(H,26,27)
InChIKeyIFDASFUXVDHKSQ-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.91
Rot. Bonds7

About 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid

3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid (PubChem CID 90644296) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid
PubChem CID90644296
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cn2)c1
InChIInChI=1S/C23H22FNO3/c1-15-5-3-6-16(2)22(15)19-8-4-7-18(11-19)14-28-21-10-9-17(13-25-21)12-20(24)23(26)27/h3-11,13,20H,12,14H2,1-2H3,(H,26,27)
InChIKeyIFDASFUXVDHKSQ-UHFFFAOYSA-N
XLogP4.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid (CID 90644296) is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cn2)c1.
What is the InChIKey of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid?
The InChIKey is IFDASFUXVDHKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-15-5-3-6-16(2)22(15)19-8-4-7-18(11-19)14-28-21-10-9-17(13-25-21)12-20(24)23(26)27/h3-11,13,20H,12,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid?
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid has a molecular weight of 379.43 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid is sourced from PubChem (CID 90644296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).