2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid

C21H25FO2 — CID 143366107

IUPAC2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid
SMILESCCC(C)(CC)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C21H25FO2/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15/h7-12H,5-6,13H2,1-4H3,(H,23,24)
InChIKeyGDDHKAQNYDJKIG-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.51
Rot. Bonds6

About 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid

2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid (PubChem CID 143366107) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid
PubChem CID143366107
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Name2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid
SMILESCCC(C)(CC)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C21H25FO2/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15/h7-12H,5-6,13H2,1-4H3,(H,23,24)
InChIKeyGDDHKAQNYDJKIG-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid (CID 143366107) is 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid is CCC(C)(CC)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1.
What is the InChIKey of 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid?
The InChIKey is GDDHKAQNYDJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-5-21(4,6-2)17-9-10-18(14(3)11-17)15-7-8-16(13-20(23)24)19(22)12-15/h7-12H,5-6,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid?
2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid has a molecular weight of 328.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 143366107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).