tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate

C45H43F3O5 — CID 59180525

IUPACtert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CC(/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C45H43F3O5/c1-44(2,3)53-43(50)39-21-11-31(12-22-39)9-10-32(29-33-14-23-38(24-15-33)42(49)51-4)13-20-37-7-5-6-8-41(37)52-30-34-16-18-35(19-17-34)36-25-27-40(28-26-36)45(46,47)48/h5-8,11-28,32H,9-10,29-30H2,1-4H3/b20-13+
InChIKeyVPUWHAOSYWZXTM-DEDYPNTBSA-N
MW720.83 g/mol
LogP11.20
Rot. Bonds13

About tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate

tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate (PubChem CID 59180525) has the molecular formula C45H43F3O5 and a molecular weight of 720.83 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
PubChem CID59180525
Molecular FormulaC45H43F3O5
Molecular Weight720.83 g/mol
Exact Mass720.31
IUPAC Nametert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CC(/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C45H43F3O5/c1-44(2,3)53-43(50)39-21-11-31(12-22-39)9-10-32(29-33-14-23-38(24-15-33)42(49)51-4)13-20-37-7-5-6-8-41(37)52-30-34-16-18-35(19-17-34)36-25-27-40(28-26-36)45(46,47)48/h5-8,11-28,32H,9-10,29-30H2,1-4H3/b20-13+
InChIKeyVPUWHAOSYWZXTM-DEDYPNTBSA-N
XLogP11.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate?
The IUPAC name of tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate (CID 59180525) is tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate?
The canonical SMILES for tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate is COC(=O)c1ccc(CC(/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate?
The InChIKey is VPUWHAOSYWZXTM-DEDYPNTBSA-N. The full InChI is InChI=1S/C45H43F3O5/c1-44(2,3)53-43(50)39-21-11-31(12-22-39)9-10-32(29-33-14-23-38(24-15-33)42(49)51-4)13-20-37-7-5-6-8-41(37)52-30-34-16-18-35(19-17-34)36-25-27-40(28-26-36)45(46,47)48/h5-8,11-28,32H,9-10,29-30H2,1-4H3/b20-13+.
What are the key properties of tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate?
tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate has a molecular weight of 720.83 g/mol, XLogP of 11.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate is sourced from PubChem (CID 59180525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).