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

C37H34F4O5 — CID 67300185

IUPACmethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C37H34F4O5/c1-44-35(42)29-14-7-26(8-15-29)5-3-25(4-6-27-9-16-30(17-10-27)36(43)45-2)11-18-31-23-33(38)21-22-34(31)46-24-28-12-19-32(20-13-28)37(39,40)41/h7-23,25H,3-6,24H2,1-2H3
InChIKeyQBAQMRBILNKYQV-UHFFFAOYSA-N
MW634.67 g/mol
LogP8.89
Rot. Bonds13

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

methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate (PubChem CID 67300185) has the molecular formula C37H34F4O5 and a molecular weight of 634.67 g/mol. Its IUPAC name is methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate
PubChem CID67300185
Molecular FormulaC37H34F4O5
Molecular Weight634.67 g/mol
Exact Mass634.23
IUPAC Namemethyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C37H34F4O5/c1-44-35(42)29-14-7-26(8-15-29)5-3-25(4-6-27-9-16-30(17-10-27)36(43)45-2)11-18-31-23-33(38)21-22-34(31)46-24-28-12-19-32(20-13-28)37(39,40)41/h7-23,25H,3-6,24H2,1-2H3
InChIKeyQBAQMRBILNKYQV-UHFFFAOYSA-N
XLogP8.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate (CID 67300185) is methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(C=Cc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
The InChIKey is QBAQMRBILNKYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F4O5/c1-44-35(42)29-14-7-26(8-15-29)5-3-25(4-6-27-9-16-30(17-10-27)36(43)45-2)11-18-31-23-33(38)21-22-34(31)46-24-28-12-19-32(20-13-28)37(39,40)41/h7-23,25H,3-6,24H2,1-2H3.
What are the key properties of methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate?
methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate has a molecular weight of 634.67 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate is sourced from PubChem (CID 67300185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).