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

C32H23F3N2O4 — CID 23648483

IUPAC2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(O)C(=O)O)cc2)c1
InChIInChI=1S/C32H23F3N2O4/c33-32(34,35)26-11-5-10-24-27(25(18-37-28(24)26)29(38)20-6-2-1-3-7-20)22-8-4-9-23(16-22)36-17-19-12-14-21(15-13-19)30(39)31(40)41/h1-16,18,30,36,39H,17H2,(H,40,41)
InChIKeyJLWYCHMJOLWTSZ-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.88
Rot. Bonds8

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

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid (PubChem CID 23648483) 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]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid
PubChem CID23648483
Molecular FormulaC32H23F3N2O4
Molecular Weight556.54 g/mol
Exact Mass556.16
IUPAC Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(O)C(=O)O)cc2)c1
InChIInChI=1S/C32H23F3N2O4/c33-32(34,35)26-11-5-10-24-27(25(18-37-28(24)26)29(38)20-6-2-1-3-7-20)22-8-4-9-23(16-22)36-17-19-12-14-21(15-13-19)30(39)31(40)41/h1-16,18,30,36,39H,17H2,(H,40,41)
InChIKeyJLWYCHMJOLWTSZ-UHFFFAOYSA-N
XLogP6.88
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.88
H-Bond Donors ≤ 53
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]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid (CID 23648483) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(O)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid?
The InChIKey is JLWYCHMJOLWTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O4/c33-32(34,35)26-11-5-10-24-27(25(18-37-28(24)26)29(38)20-6-2-1-3-7-20)22-8-4-9-23(16-22)36-17-19-12-14-21(15-13-19)30(39)31(40)41/h1-16,18,30,36,39H,17H2,(H,40,41).
What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid?
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-hydroxyacetic acid has a molecular weight of 556.54 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 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]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 23648483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).