2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid

C33H25F3N2O6S — CID 68876830

IUPAC2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H25F3N2O6S/c34-33(35,36)29-14-5-13-26-25(15-17-37-30(26)29)21-7-3-8-22(19-21)44-23-9-4-10-24(20-23)45(42,43)18-6-16-38-31(39)27-11-1-2-12-28(27)32(40)41/h1-5,7-15,17,19-20H,6,16,18H2,(H,38,39)(H,40,41)
InChIKeyZCNJEGWWHVMJJX-UHFFFAOYSA-N
MW634.63 g/mol
LogP7.00
Rot. Bonds10

About 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid

2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid (PubChem CID 68876830) has the molecular formula C33H25F3N2O6S and a molecular weight of 634.63 g/mol. Its IUPAC name is 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid
PubChem CID68876830
Molecular FormulaC33H25F3N2O6S
Molecular Weight634.63 g/mol
Exact Mass634.14
IUPAC Name2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H25F3N2O6S/c34-33(35,36)29-14-5-13-26-25(15-17-37-30(26)29)21-7-3-8-22(19-21)44-23-9-4-10-24(20-23)45(42,43)18-6-16-38-31(39)27-11-1-2-12-28(27)32(40)41/h1-5,7-15,17,19-20H,6,16,18H2,(H,38,39)(H,40,41)
InChIKeyZCNJEGWWHVMJJX-UHFFFAOYSA-N
XLogP7.00
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid (CID 68876830) is 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NCCCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid?
The InChIKey is ZCNJEGWWHVMJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O6S/c34-33(35,36)29-14-5-13-26-25(15-17-37-30(26)29)21-7-3-8-22(19-21)44-23-9-4-10-24(20-23)45(42,43)18-6-16-38-31(39)27-11-1-2-12-28(27)32(40)41/h1-5,7-15,17,19-20H,6,16,18H2,(H,38,39)(H,40,41).
What are the key properties of 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid?
2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid has a molecular weight of 634.63 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylpropylcarbamoyl]benzoic acid is sourced from PubChem (CID 68876830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).