(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid

C28H19F6NO5S — CID 59896959

IUPAC(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)C(=O)O)cc1
InChIInChI=1S/C28H19F6NO5S/c1-41(39,40)21-9-7-17(8-10-21)23(25(36)37)13-16-4-2-5-18(12-16)22-15-20(14-19-6-3-11-35-24(19)22)26(38,27(29,30)31)28(32,33)34/h2-15,38H,1H3,(H,36,37)/b23-13-
InChIKeyFYKXVGUTIZZJER-QRVIBDJDSA-N
MW595.52 g/mol
LogP6.24
Rot. Bonds6

About (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid

(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 59896959) has the molecular formula C28H19F6NO5S and a molecular weight of 595.52 g/mol. Its IUPAC name is (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID59896959
Molecular FormulaC28H19F6NO5S
Molecular Weight595.52 g/mol
Exact Mass595.09
IUPAC Name(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)C(=O)O)cc1
InChIInChI=1S/C28H19F6NO5S/c1-41(39,40)21-9-7-17(8-10-21)23(25(36)37)13-16-4-2-5-18(12-16)22-15-20(14-19-6-3-11-35-24(19)22)26(38,27(29,30)31)28(32,33)34/h2-15,38H,1H3,(H,36,37)/b23-13-
InChIKeyFYKXVGUTIZZJER-QRVIBDJDSA-N
XLogP6.24
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431
4-(2-hydroxypropan-2-yl)-N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)benzamide
CID 10312566
(Z)-2-(4-(2-(3-(6-isopropylquinolin-8-yl)phenyl)-1-(4-(methylsulfonyl)phenyl)vinyl)phenyl)propan-2-ol
CID 44405510
4-Hydroxy-4-methyl-2-(4-(methylsulfonyl)phenyl)-1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)pentan-3-one
CID 9960211
3-[2-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10096411
3-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-propionic acid
CID 10479990
2-[4-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]acetic acid
CID 44446714
4-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoic acid
CID 44446713
8-Methyl-2-(4-(methylsulfonyl)phenyl)quinoline-4-carboxylic acid
CID 45484427
2-(4-(Methylsulfonyl)phenyl)-8-phenyl-quinoline-4-carboxylic acid
CID 45484442

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 59896959) is (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C/c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)C(=O)O)cc1.
What is the InChIKey of (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is FYKXVGUTIZZJER-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H19F6NO5S/c1-41(39,40)21-9-7-17(8-10-21)23(25(36)37)13-16-4-2-5-18(12-16)22-15-20(14-19-6-3-11-35-24(19)22)26(38,27(29,30)31)28(32,33)34/h2-15,38H,1H3,(H,36,37)/b23-13-.
What are the key properties of (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
(Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 595.52 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 59896959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).