[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

C25H15F3N2O4S — CID 56597859

IUPAC[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3
InChIKeyLOSPOFRUBFNPFU-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.41
Rot. Bonds4

About [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (PubChem CID 56597859) has the molecular formula C25H15F3N2O4S and a molecular weight of 496.47 g/mol. Its IUPAC name is [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
PubChem CID56597859
Molecular FormulaC25H15F3N2O4S
Molecular Weight496.47 g/mol
Exact Mass496.07
IUPAC Name[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3
InChIKeyLOSPOFRUBFNPFU-UHFFFAOYSA-N
XLogP5.41
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The IUPAC name of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (CID 56597859) is [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3c(C#N)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The InChIKey is LOSPOFRUBFNPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N2O4S/c1-35(32,33)19-8-3-6-16(12-19)24(31)34-18-7-2-5-15(11-18)22-17(13-29)14-30-23-20(22)9-4-10-21(23)25(26,27)28/h2-12,14H,1H3.
What are the key properties of [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate has a molecular weight of 496.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 56597859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).