(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid

C33H24F3NO3 — CID 68812320

IUPAC(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1)C(=O)O
InChIInChI=1S/C33H24F3NO3/c1-21(32(38)39)17-22-13-15-23(16-14-22)20-40-26-10-5-9-25(18-26)30-27-11-6-12-29(33(34,35)36)31(27)37-19-28(30)24-7-3-2-4-8-24/h2-19H,20H2,1H3,(H,38,39)/b21-17+
InChIKeyNFFYXIZXZKQFIP-HEHNFIMWSA-N
MW539.55 g/mol
LogP8.65
Rot. Bonds7

About (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 68812320) has the molecular formula C33H24F3NO3 and a molecular weight of 539.55 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID68812320
Molecular FormulaC33H24F3NO3
Molecular Weight539.55 g/mol
Exact Mass539.17
IUPAC Name(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1)C(=O)O
InChIInChI=1S/C33H24F3NO3/c1-21(32(38)39)17-22-13-15-23(16-14-22)20-40-26-10-5-9-25(18-26)30-27-11-6-12-29(33(34,35)36)31(27)37-19-28(30)24-7-3-2-4-8-24/h2-19H,20H2,1H3,(H,38,39)/b21-17+
InChIKeyNFFYXIZXZKQFIP-HEHNFIMWSA-N
XLogP8.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913911
4-[3-[(2-methoxyphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914261
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
CID 66914425
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11478587

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid (CID 68812320) is (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid is C/C(=C\c1ccc(COc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NFFYXIZXZKQFIP-HEHNFIMWSA-N. The full InChI is InChI=1S/C33H24F3NO3/c1-21(32(38)39)17-22-13-15-23(16-14-22)20-40-26-10-5-9-25(18-26)30-27-11-6-12-29(33(34,35)36)31(27)37-19-28(30)24-7-3-2-4-8-24/h2-19H,20H2,1H3,(H,38,39)/b21-17+.
What are the key properties of (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 539.55 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68812320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).