3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline

C33H28F3NO4S — CID 25101535

IUPAC3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCOCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H28F3NO4S/c1-40-17-8-18-42(38,39)28-14-6-13-27(21-28)41-26-12-5-11-24(20-26)31-25(19-23-9-3-2-4-10-23)22-37-32-29(31)15-7-16-30(32)33(34,35)36/h2-7,9-16,20-22H,8,17-19H2,1H3
InChIKeyBFKUFENXEBMDRJ-UHFFFAOYSA-N
MW591.65 g/mol
LogP8.11
Rot. Bonds10

About 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline

3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25101535) has the molecular formula C33H28F3NO4S and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25101535
Molecular FormulaC33H28F3NO4S
Molecular Weight591.65 g/mol
Exact Mass591.17
IUPAC Name3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCOCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H28F3NO4S/c1-40-17-8-18-42(38,39)28-14-6-13-27(21-28)41-26-12-5-11-24(20-26)31-25(19-23-9-3-2-4-10-23)22-37-32-29(31)15-7-16-30(32)33(34,35)36/h2-7,9-16,20-22H,8,17-19H2,1H3
InChIKeyBFKUFENXEBMDRJ-UHFFFAOYSA-N
XLogP8.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 25101535) is 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is BFKUFENXEBMDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO4S/c1-40-17-8-18-42(38,39)28-14-6-13-27(21-28)41-26-12-5-11-24(20-26)31-25(19-23-9-3-2-4-10-23)22-37-32-29(31)15-7-16-30(32)33(34,35)36/h2-7,9-16,20-22H,8,17-19H2,1H3.
What are the key properties of 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 591.65 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25101535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).