6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid

C35H24F3NO3 — CID 25224460

IUPAC6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H24F3NO3/c36-35(37,38)31-11-5-10-30-32(28(20-39-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)21-42-29-15-14-24-18-27(34(40)41)13-12-25(24)19-29/h1-15,17-20H,16,21H2,(H,40,41)
InChIKeyUGHPXYYVQQGPDV-UHFFFAOYSA-N
MW563.58 g/mol
LogP8.94
Rot. Bonds7

About 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid

6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid (PubChem CID 25224460) has the molecular formula C35H24F3NO3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid
PubChem CID25224460
Molecular FormulaC35H24F3NO3
Molecular Weight563.58 g/mol
Exact Mass563.17
IUPAC Name6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H24F3NO3/c36-35(37,38)31-11-5-10-30-32(28(20-39-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)21-42-29-15-14-24-18-27(34(40)41)13-12-25(24)19-29/h1-15,17-20H,16,21H2,(H,40,41)
InChIKeyUGHPXYYVQQGPDV-UHFFFAOYSA-N
XLogP8.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid (CID 25224460) is 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1.
What is the InChIKey of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid?
The InChIKey is UGHPXYYVQQGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F3NO3/c36-35(37,38)31-11-5-10-30-32(28(20-39-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)21-42-29-15-14-24-18-27(34(40)41)13-12-25(24)19-29/h1-15,17-20H,16,21H2,(H,40,41).
What are the key properties of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid?
6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 8.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 25224460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).