methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate

C30H31NO4S — CID 10323759

IUPACmethyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H31NO4S/c1-29(2,28(32)35-5)24-14-12-20(13-15-24)21-9-7-10-22(17-21)26-19-25(30(3,4)36(6,33)34)18-23-11-8-16-31-27(23)26/h7-19H,1-6H3
InChIKeyYFFONBSAARUDCK-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.30
Rot. Bonds6

About methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate

methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate (PubChem CID 10323759) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate
PubChem CID10323759
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Namemethyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H31NO4S/c1-29(2,28(32)35-5)24-14-12-20(13-15-24)21-9-7-10-22(17-21)26-19-25(30(3,4)36(6,33)34)18-23-11-8-16-31-27(23)26/h7-19H,1-6H3
InChIKeyYFFONBSAARUDCK-UHFFFAOYSA-N
XLogP6.30
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate (CID 10323759) is methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate is COC(=O)C(C)(C)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1.
What is the InChIKey of methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate?
The InChIKey is YFFONBSAARUDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-29(2,28(32)35-5)24-14-12-20(13-15-24)21-9-7-10-22(17-21)26-19-25(30(3,4)36(6,33)34)18-23-11-8-16-31-27(23)26/h7-19H,1-6H3.
What are the key properties of methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate?
methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate has a molecular weight of 501.65 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoate is sourced from PubChem (CID 10323759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).