2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C23H26FNO3 — CID 67946980

IUPAC2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCc1cc(C)c(CCC2=NOC(CC(=O)O)C2C)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C23H26FNO3/c1-13-9-14(2)18(19(10-13)17-5-7-20(24)15(3)11-17)6-8-21-16(4)22(28-25-21)12-23(26)27/h5,7,9-11,16,22H,6,8,12H2,1-4H3,(H,26,27)
InChIKeyAHDGGRSKJJIHEI-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.22
Rot. Bonds6

About 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 67946980) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID67946980
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCc1cc(C)c(CCC2=NOC(CC(=O)O)C2C)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C23H26FNO3/c1-13-9-14(2)18(19(10-13)17-5-7-20(24)15(3)11-17)6-8-21-16(4)22(28-25-21)12-23(26)27/h5,7,9-11,16,22H,6,8,12H2,1-4H3,(H,26,27)
InChIKeyAHDGGRSKJJIHEI-UHFFFAOYSA-N
XLogP5.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 67946980) is 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is Cc1cc(C)c(CCC2=NOC(CC(=O)O)C2C)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is AHDGGRSKJJIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-13-9-14(2)18(19(10-13)17-5-7-20(24)15(3)11-17)6-8-21-16(4)22(28-25-21)12-23(26)27/h5,7,9-11,16,22H,6,8,12H2,1-4H3,(H,26,27).
What are the key properties of 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 383.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 67946980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).