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

C37H36F4O4 — CID 67300253

IUPACmethyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate
SMILESCOCc1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C37H36F4O4/c1-43-24-29-9-7-26(8-10-29)3-4-27(5-6-28-11-16-31(17-12-28)36(42)44-2)13-18-32-23-34(38)21-22-35(32)45-25-30-14-19-33(20-15-30)37(39,40)41/h7-23,27H,3-6,24-25H2,1-2H3/b18-13+
InChIKeyUTMGMKDUUJJILR-QGOAFFKASA-N
MW620.68 g/mol
LogP9.25
Rot. Bonds14

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

methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate (PubChem CID 67300253) has the molecular formula C37H36F4O4 and a molecular weight of 620.68 g/mol. Its IUPAC name is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate
PubChem CID67300253
Molecular FormulaC37H36F4O4
Molecular Weight620.68 g/mol
Exact Mass620.25
IUPAC Namemethyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate
SMILESCOCc1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C37H36F4O4/c1-43-24-29-9-7-26(8-10-29)3-4-27(5-6-28-11-16-31(17-12-28)36(42)44-2)13-18-32-23-34(38)21-22-35(32)45-25-30-14-19-33(20-15-30)37(39,40)41/h7-23,27H,3-6,24-25H2,1-2H3/b18-13+
InChIKeyUTMGMKDUUJJILR-QGOAFFKASA-N
XLogP9.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate (CID 67300253) is methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate is COCc1ccc(CCC(/C=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)CCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate?
The InChIKey is UTMGMKDUUJJILR-QGOAFFKASA-N. The full InChI is InChI=1S/C37H36F4O4/c1-43-24-29-9-7-26(8-10-29)3-4-27(5-6-28-11-16-31(17-12-28)36(42)44-2)13-18-32-23-34(38)21-22-35(32)45-25-30-14-19-33(20-15-30)37(39,40)41/h7-23,27H,3-6,24-25H2,1-2H3/b18-13+.
What are the key properties of methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate?
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate has a molecular weight of 620.68 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate is sourced from PubChem (CID 67300253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).