methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate

C36H32F4O6 — CID 68660697

IUPACmethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C36H32F4O6/c1-43-34(41)28-12-5-24(6-13-28)3-4-25(21-26-7-14-29(15-8-26)35(42)44-2)9-16-30-22-31(37)17-20-33(30)45-23-27-10-18-32(19-11-27)46-36(38,39)40/h5-20,22,25H,3-4,21,23H2,1-2H3
InChIKeyQGEJVROXZCQMDE-UHFFFAOYSA-N
MW636.64 g/mol
LogP8.38
Rot. Bonds13

About methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate

methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (PubChem CID 68660697) has the molecular formula C36H32F4O6 and a molecular weight of 636.64 g/mol. Its IUPAC name is methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
PubChem CID68660697
Molecular FormulaC36H32F4O6
Molecular Weight636.64 g/mol
Exact Mass636.21
IUPAC Namemethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C36H32F4O6/c1-43-34(41)28-12-5-24(6-13-28)3-4-25(21-26-7-14-29(15-8-26)35(42)44-2)9-16-30-22-31(37)17-20-33(30)45-23-27-10-18-32(19-11-27)46-36(38,39)40/h5-20,22,25H,3-4,21,23H2,1-2H3
InChIKeyQGEJVROXZCQMDE-UHFFFAOYSA-N
XLogP8.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate with MolForge

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Related Compounds

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
CID 143443943
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
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
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
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
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
CID 69070133
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate (CID 68660697) is methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(OC(F)(F)F)cc2)Cc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
The InChIKey is QGEJVROXZCQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4O6/c1-43-34(41)28-12-5-24(6-13-28)3-4-25(21-26-7-14-29(15-8-26)35(42)44-2)9-16-30-22-31(37)17-20-33(30)45-23-27-10-18-32(19-11-27)46-36(38,39)40/h5-20,22,25H,3-4,21,23H2,1-2H3.
What are the key properties of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate?
methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate has a molecular weight of 636.64 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate is sourced from PubChem (CID 68660697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).