4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid

C26H22F6O5 — CID 11649415

IUPAC4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1O[C@H](COc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C26H22F6O5/c1-16-13-19(24(35,25(27,28)29)26(30,31)32)9-12-22(16)37-21(14-17-5-3-2-4-6-17)15-36-20-10-7-18(8-11-20)23(33)34/h2-13,21,35H,14-15H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyGWDUPYGOTZITOV-NRFANRHFSA-N
MW528.45 g/mol
LogP6.07
Rot. Bonds9

About 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid

4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid (PubChem CID 11649415) has the molecular formula C26H22F6O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid
PubChem CID11649415
Molecular FormulaC26H22F6O5
Molecular Weight528.45 g/mol
Exact Mass528.14
IUPAC Name4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1O[C@H](COc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C26H22F6O5/c1-16-13-19(24(35,25(27,28)29)26(30,31)32)9-12-22(16)37-21(14-17-5-3-2-4-6-17)15-36-20-10-7-18(8-11-20)23(33)34/h2-13,21,35H,14-15H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyGWDUPYGOTZITOV-NRFANRHFSA-N
XLogP6.07
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid with MolForge

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Related Compounds

methyl 3-[4-[(2S)-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methylphenoxy]-3-phenylpropoxy]phenyl]propanoate
CID 86604231
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[3-[4-(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)-2-(tritiomethyl)phenoxy]propoxy]benzoic acid
CID 91470471
4-phenylmethoxybenzoic acid
CID 68896574
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
CID 23140752
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 11709805
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
CID 59235048
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
(2S)-2-[[2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 58598356
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid?
The IUPAC name of 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid (CID 11649415) is 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1O[C@H](COc1ccc(C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid?
The InChIKey is GWDUPYGOTZITOV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F6O5/c1-16-13-19(24(35,25(27,28)29)26(30,31)32)9-12-22(16)37-21(14-17-5-3-2-4-6-17)15-36-20-10-7-18(8-11-20)23(33)34/h2-13,21,35H,14-15H2,1H3,(H,33,34)/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid?
4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid has a molecular weight of 528.45 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid is sourced from PubChem (CID 11649415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).