(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid

C32H29F4NO5 — CID 155559112

IUPAC(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H29F4NO5/c1-3-4-5-22(31(38)39)15-23-16-25(11-13-28(23)42-18-20-6-9-24(33)10-7-20)41-19-21-8-12-27-26(14-21)29(40-2)17-30(37-27)32(34,35)36/h6-17H,3-5,18-19H2,1-2H3,(H,38,39)/b22-15+
InChIKeyDZAWNZMJGGTCFX-PXLXIMEGSA-N
MW583.58 g/mol
LogP8.22
Rot. Bonds12

About (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 155559112) has the molecular formula C32H29F4NO5 and a molecular weight of 583.58 g/mol. Its IUPAC name is (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID155559112
Molecular FormulaC32H29F4NO5
Molecular Weight583.58 g/mol
Exact Mass583.20
IUPAC Name(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H29F4NO5/c1-3-4-5-22(31(38)39)15-23-16-25(11-13-28(23)42-18-20-6-9-24(33)10-7-20)41-19-21-8-12-27-26(14-21)29(40-2)17-30(37-27)32(34,35)36/h6-17H,3-5,18-19H2,1-2H3,(H,38,39)/b22-15+
InChIKeyDZAWNZMJGGTCFX-PXLXIMEGSA-N
XLogP8.22
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 58.22
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-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid
CID 155527281
(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
2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
CID 68551879
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
2-[6-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]acetamide
CID 172638511
6-fluoro-4-[(4-fluorophenyl)methoxy]quinoline-2-carbaldehyde
CID 177169670
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
1-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]ethanone
CID 59384444
2-hydroxy-5-(trifluoromethyl)benzaldehyde;2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 161167132
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327522

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid (CID 155559112) is (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is DZAWNZMJGGTCFX-PXLXIMEGSA-N. The full InChI is InChI=1S/C32H29F4NO5/c1-3-4-5-22(31(38)39)15-23-16-25(11-13-28(23)42-18-20-6-9-24(33)10-7-20)41-19-21-8-12-27-26(14-21)29(40-2)17-30(37-27)32(34,35)36/h6-17H,3-5,18-19H2,1-2H3,(H,38,39)/b22-15+.
What are the key properties of (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 583.58 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 155559112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).