1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone

C27H25NO4S — CID 69377129

IUPAC1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)cc1O
InChIInChI=1S/C27H25NO4S/c1-17(29)23-11-10-20(16-25(23)30)18-7-5-8-19(13-18)22-14-21-9-6-12-28-26(21)24(15-22)27(2,3)33(4,31)32/h5-16,30H,1-4H3
InChIKeyAGRARNINZKDNHO-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.76
Rot. Bonds5

About 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone

1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone (PubChem CID 69377129) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
PubChem CID69377129
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)cc1O
InChIInChI=1S/C27H25NO4S/c1-17(29)23-11-10-20(16-25(23)30)18-7-5-8-19(13-18)22-14-21-9-6-12-28-26(21)24(15-22)27(2,3)33(4,31)32/h5-16,30H,1-4H3
InChIKeyAGRARNINZKDNHO-UHFFFAOYSA-N
XLogP5.76
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
CID 69374218
6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
CID 69375812
8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
CID 69374134
2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 10345856
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69373655
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
CID 11754393
[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl] N-propan-2-ylcarbamate
CID 69373625
copper;quinolin-8-ol;diacetate
CID 161290532
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid
CID 167645736
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone (CID 69377129) is 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone?
The InChIKey is AGRARNINZKDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17(29)23-11-10-20(16-25(23)30)18-7-5-8-19(13-18)22-14-21-9-6-12-28-26(21)24(15-22)27(2,3)33(4,31)32/h5-16,30H,1-4H3.
What are the key properties of 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone?
1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone has a molecular weight of 459.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 69377129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).