2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid

C32H23F3N2O4 — CID 23648478

IUPAC2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H23F3N2O4/c33-32(34,35)27-11-5-10-25-29(26(18-37-30(25)27)31(40)21-6-2-1-3-7-21)22-8-4-9-23(16-22)36-17-20-12-14-24(15-13-20)41-19-28(38)39/h1-16,18,36H,17,19H2,(H,38,39)
InChIKeyNXWUKMWXYWOKJK-UHFFFAOYSA-N
MW556.54 g/mol
LogP7.23
Rot. Bonds9

About 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid (PubChem CID 23648478) has the molecular formula C32H23F3N2O4 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid
PubChem CID23648478
Molecular FormulaC32H23F3N2O4
Molecular Weight556.54 g/mol
Exact Mass556.16
IUPAC Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H23F3N2O4/c33-32(34,35)27-11-5-10-25-29(26(18-37-30(25)27)31(40)21-6-2-1-3-7-21)22-8-4-9-23(16-22)36-17-20-12-14-24(15-13-20)41-19-28(38)39/h1-16,18,36H,17,19H2,(H,38,39)
InChIKeyNXWUKMWXYWOKJK-UHFFFAOYSA-N
XLogP7.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid (CID 23648478) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid?
The InChIKey is NXWUKMWXYWOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O4/c33-32(34,35)27-11-5-10-25-29(26(18-37-30(25)27)31(40)21-6-2-1-3-7-21)22-8-4-9-23(16-22)36-17-20-12-14-24(15-13-20)41-19-28(38)39/h1-16,18,36H,17,19H2,(H,38,39).
What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid?
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid has a molecular weight of 556.54 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 23648478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).