3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid

C28H25NO4S — CID 90993712

IUPAC3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCC(c1cc(-c2cccc(-c3cccc(C=CC(=O)O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H25NO4S/c1-3-26(34(2,32)33)24-17-23-11-6-14-29-28(23)25(18-24)22-10-5-9-21(16-22)20-8-4-7-19(15-20)12-13-27(30)31/h4-18,26H,3H2,1-2H3,(H,30,31)
InChIKeySOADTKJLIDIJLF-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.16
Rot. Bonds7

About 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid

3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 90993712) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid
PubChem CID90993712
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC Name3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCC(c1cc(-c2cccc(-c3cccc(C=CC(=O)O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H25NO4S/c1-3-26(34(2,32)33)24-17-23-11-6-14-29-28(23)25(18-24)22-10-5-9-21(16-22)20-8-4-7-19(15-20)12-13-27(30)31/h4-18,26H,3H2,1-2H3,(H,30,31)
InChIKeySOADTKJLIDIJLF-UHFFFAOYSA-N
XLogP6.16
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid (CID 90993712) is 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid is CCC(c1cc(-c2cccc(-c3cccc(C=CC(=O)O)c3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is SOADTKJLIDIJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-3-26(34(2,32)33)24-17-23-11-6-14-29-28(23)25(18-24)22-10-5-9-21(16-22)20-8-4-7-19(15-20)12-13-27(30)31/h4-18,26H,3H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid?
3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 471.58 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[6-(1-methylsulfonylpropyl)quinolin-8-yl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90993712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).