4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid

C31H21ClF3NO3 — CID 25226144

IUPAC4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(Cl)c1
InChIInChI=1S/C31H21ClF3NO3/c32-26-16-22(30(37)38)12-13-27(26)39-18-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)17-36-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-17H,14,18H2,(H,37,38)
InChIKeyWBGVZNDYZHJEFV-UHFFFAOYSA-N
MW547.96 g/mol
LogP8.44
Rot. Bonds7

About 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid

4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid (PubChem CID 25226144) has the molecular formula C31H21ClF3NO3 and a molecular weight of 547.96 g/mol. Its IUPAC name is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid
PubChem CID25226144
Molecular FormulaC31H21ClF3NO3
Molecular Weight547.96 g/mol
Exact Mass547.12
IUPAC Name4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(Cl)c1
InChIInChI=1S/C31H21ClF3NO3/c32-26-16-22(30(37)38)12-13-27(26)39-18-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)17-36-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-17H,14,18H2,(H,37,38)
InChIKeyWBGVZNDYZHJEFV-UHFFFAOYSA-N
XLogP8.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid?
The IUPAC name of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid (CID 25226144) is 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid is O=C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(Cl)c1.
What is the InChIKey of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid?
The InChIKey is WBGVZNDYZHJEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3NO3/c32-26-16-22(30(37)38)12-13-27(26)39-18-20-8-4-9-21(15-20)28-23(14-19-6-2-1-3-7-19)17-36-29-24(28)10-5-11-25(29)31(33,34)35/h1-13,15-17H,14,18H2,(H,37,38).
What are the key properties of 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid?
4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid has a molecular weight of 547.96 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 25226144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).