(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid

C28H25NO4S — CID 10183769

IUPAC(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid
SMILESCC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C28H25NO4S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28(30)31)20-9-11-24(12-10-20)34(3,32)33/h4-18H,1-3H3,(H,30,31)/b26-15+
InChIKeySRUGDVLQDNLYGA-CVKSISIWSA-N
MW471.58 g/mol
LogP6.05
Rot. Bonds6

About (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid

(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid (PubChem CID 10183769) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid
PubChem CID10183769
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid
SMILESCC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C28H25NO4S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28(30)31)20-9-11-24(12-10-20)34(3,32)33/h4-18H,1-3H3,(H,30,31)/b26-15+
InChIKeySRUGDVLQDNLYGA-CVKSISIWSA-N
XLogP6.05
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid (CID 10183769) is (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid is CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?
The InChIKey is SRUGDVLQDNLYGA-CVKSISIWSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)21-7-4-6-19(14-21)15-26(28(30)31)20-9-11-24(12-10-20)34(3,32)33/h4-18H,1-3H3,(H,30,31)/b26-15+.
What are the key properties of (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid?
(E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfonylphenyl)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10183769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).