4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid

C34H29NO4S — CID 22083670

IUPAC4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid
SMILESCC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H29NO4S/c1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h4-22H,1-3H3,(H,36,37)/b31-19+
InChIKeyUZXRNZAMVTXQCJ-ZCTHSVRISA-N
MW547.68 g/mol
LogP7.72
Rot. Bonds7

About 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid

4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid (PubChem CID 22083670) has the molecular formula C34H29NO4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid
PubChem CID22083670
Molecular FormulaC34H29NO4S
Molecular Weight547.68 g/mol
Exact Mass547.18
IUPAC Name4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid
SMILESCC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H29NO4S/c1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h4-22H,1-3H3,(H,36,37)/b31-19+
InChIKeyUZXRNZAMVTXQCJ-ZCTHSVRISA-N
XLogP7.72
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
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
2-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 10345293
(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-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-3-methyl-butyric acid
CID 10051746
3-[2-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10096411
1-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-one
CID 10168172
2,2-Dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
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
5-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 44446710

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid (CID 22083670) is 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid is CC(C)c1cc(-c2cccc(/C=C(\c3ccc(C(=O)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid?
The InChIKey is UZXRNZAMVTXQCJ-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H29NO4S/c1-22(2)29-20-28-8-5-17-35-33(28)32(21-29)27-7-4-6-23(18-27)19-31(24-9-11-26(12-10-24)34(36)37)25-13-15-30(16-14-25)40(3,38)39/h4-22H,1-3H3,(H,36,37)/b31-19+.
What are the key properties of 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid?
4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid has a molecular weight of 547.68 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 22083670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).