4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one

C34H39NO5S — CID 10120787

IUPAC4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
SMILESCC(C)(O)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C34H39NO5S/c1-32(2,37)26-15-13-23(14-16-26)29(31(36)33(3,4)38)19-22-10-8-11-24(18-22)28-21-27(34(5,6)41(7,39)40)20-25-12-9-17-35-30(25)28/h8-18,20-21,29,37-38H,19H2,1-7H3
InChIKeyNQZXEZFDNFZJPL-UHFFFAOYSA-N
MW573.76 g/mol
LogP6.08
Rot. Bonds9

About 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one

4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one (PubChem CID 10120787) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
PubChem CID10120787
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Name4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
SMILESCC(C)(O)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C34H39NO5S/c1-32(2,37)26-15-13-23(14-16-26)29(31(36)33(3,4)38)19-22-10-8-11-24(18-22)28-21-27(34(5,6)41(7,39)40)20-25-12-9-17-35-30(25)28/h8-18,20-21,29,37-38H,19H2,1-7H3
InChIKeyNQZXEZFDNFZJPL-UHFFFAOYSA-N
XLogP6.08
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The IUPAC name of 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one (CID 10120787) is 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one.
What is the SMILES notation for 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The canonical SMILES for 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one is CC(C)(O)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The InChIKey is NQZXEZFDNFZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-32(2,37)26-15-13-23(14-16-26)29(31(36)33(3,4)38)19-22-10-8-11-24(18-22)28-21-27(34(5,6)41(7,39)40)20-25-12-9-17-35-30(25)28/h8-18,20-21,29,37-38H,19H2,1-7H3.
What are the key properties of 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one has a molecular weight of 573.76 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[4-(2-hydroxypropan-2-yl)phenyl]-4-methyl-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one is sourced from PubChem (CID 10120787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).