(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid

C31H28F3NO5 — CID 155527281

IUPAC(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid
SMILESCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H28F3NO5/c1-3-7-22(30(36)37)15-23-16-24(11-13-27(23)40-18-20-8-5-4-6-9-20)39-19-21-10-12-26-25(14-21)28(38-2)17-29(35-26)31(32,33)34/h4-6,8-17H,3,7,18-19H2,1-2H3,(H,36,37)/b22-15+
InChIKeyWAEKBQCNYPUWJO-PXLXIMEGSA-N
MW551.56 g/mol
LogP7.69
Rot. Bonds11

About (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid

(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid (PubChem CID 155527281) has the molecular formula C31H28F3NO5 and a molecular weight of 551.56 g/mol. Its IUPAC name is (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid
PubChem CID155527281
Molecular FormulaC31H28F3NO5
Molecular Weight551.56 g/mol
Exact Mass551.19
IUPAC Name(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid
SMILESCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H28F3NO5/c1-3-7-22(30(36)37)15-23-16-24(11-13-27(23)40-18-20-8-5-4-6-9-20)39-19-21-10-12-26-25(14-21)28(38-2)17-29(35-26)31(32,33)34/h4-6,8-17H,3,7,18-19H2,1-2H3,(H,36,37)/b22-15+
InChIKeyWAEKBQCNYPUWJO-PXLXIMEGSA-N
XLogP7.69
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 155559112
(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726940
(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726948
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
CID 90151087
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856
(NE)-N-[[2-phenylmethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydroxylamine
CID 23035301
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
ethyl (Z)-2-formamido-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 5368608

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid?
The IUPAC name of (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid (CID 155527281) is (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid.
What is the SMILES notation for (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid?
The canonical SMILES for (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid is CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid?
The InChIKey is WAEKBQCNYPUWJO-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H28F3NO5/c1-3-7-22(30(36)37)15-23-16-24(11-13-27(23)40-18-20-8-5-4-6-9-20)39-19-21-10-12-26-25(14-21)28(38-2)17-29(35-26)31(32,33)34/h4-6,8-17H,3,7,18-19H2,1-2H3,(H,36,37)/b22-15+.
What are the key properties of (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid?
(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid has a molecular weight of 551.56 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid is sourced from PubChem (CID 155527281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).