4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C26H21F4NO4 — CID 145010704

IUPAC4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOCC1
InChIInChI=1S/C26H21F4NO4/c1-14-9-15(25(32)33)3-5-19(14)21-12-22(24(34-2)13-23(21)27)20-6-4-17(26(28,29)30)10-16(20)11-18-7-8-35-31-18/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,32,33)
InChIKeyZCOFHKAUDROETE-UHFFFAOYSA-N
MW487.45 g/mol
LogP6.51
Rot. Bonds6

About 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 145010704) has the molecular formula C26H21F4NO4 and a molecular weight of 487.45 g/mol. Its IUPAC name is 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID145010704
Molecular FormulaC26H21F4NO4
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOCC1
InChIInChI=1S/C26H21F4NO4/c1-14-9-15(25(32)33)3-5-19(14)21-12-22(24(34-2)13-23(21)27)20-6-4-17(26(28,29)30)10-16(20)11-18-7-8-35-31-18/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,32,33)
InChIKeyZCOFHKAUDROETE-UHFFFAOYSA-N
XLogP6.51
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

carbamoyl 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzenecarboximidate
CID 156510802
4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 126691956
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969099
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 16657404
4-[5-[6-(azetidin-1-yl)-2-[[(4S)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 126692122
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 25009873
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
CID 130262764

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 145010704) is 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOCC1.
What is the InChIKey of 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is ZCOFHKAUDROETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO4/c1-14-9-15(25(32)33)3-5-19(14)21-12-22(24(34-2)13-23(21)27)20-6-4-17(26(28,29)30)10-16(20)11-18-7-8-35-31-18/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,32,33).
What are the key properties of 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 487.45 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4,5-dihydro-1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 145010704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).