4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid

C36H27F7N2O5 — CID 135979863

IUPAC4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C36H27F7N2O5/c37-30-13-14-31(49-20-24-16-28(35(38,39)40)19-29(17-24)36(41,42)43)27(18-30)12-7-22(15-23-5-10-26(11-6-23)33(46)47)2-1-21-3-8-25(9-4-21)32-44-34(48)50-45-32/h3-14,16-19,22H,1-2,15,20H2,(H,46,47)(H,44,45,48)/b12-7+
InChIKeyIANDUXWKSSVRPP-KPKJPENVSA-N
MW700.61 g/mol
LogP8.99
Rot. Bonds12

About 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid

4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid (PubChem CID 135979863) has the molecular formula C36H27F7N2O5 and a molecular weight of 700.61 g/mol. Its IUPAC name is 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
PubChem CID135979863
Molecular FormulaC36H27F7N2O5
Molecular Weight700.61 g/mol
Exact Mass700.18
IUPAC Name4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C36H27F7N2O5/c37-30-13-14-31(49-20-24-16-28(35(38,39)40)19-29(17-24)36(41,42)43)27(18-30)12-7-22(15-23-5-10-26(11-6-23)33(46)47)2-1-21-3-8-25(9-4-21)32-44-34(48)50-45-32/h3-14,16-19,22H,1-2,15,20H2,(H,46,47)(H,44,45,48)/b12-7+
InChIKeyIANDUXWKSSVRPP-KPKJPENVSA-N
XLogP8.99
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.61
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid with MolForge

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Related Compounds

4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
CID 135979875
4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
CID 135446419
4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979860
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
CID 143443943
methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 68660697
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415
4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
CID 70313229

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid (CID 135979863) is 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid is O=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1.
What is the InChIKey of 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The InChIKey is IANDUXWKSSVRPP-KPKJPENVSA-N. The full InChI is InChI=1S/C36H27F7N2O5/c37-30-13-14-31(49-20-24-16-28(35(38,39)40)19-29(17-24)36(41,42)43)27(18-30)12-7-22(15-23-5-10-26(11-6-23)33(46)47)2-1-21-3-8-25(9-4-21)32-44-34(48)50-45-32/h3-14,16-19,22H,1-2,15,20H2,(H,46,47)(H,44,45,48)/b12-7+.
What are the key properties of 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid has a molecular weight of 700.61 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 135979863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).