4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol

C36H36F2N4O2 — CID 67492665

IUPAC4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
SMILESCC(C)(C)c1ccc(COc2ccccc2C=CC(CCc2ccc(-c3nn[nH]n3)cc2)Cc2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C36H36F2N4O2/c1-36(2,3)30-18-13-26(14-19-30)23-44-33-7-5-4-6-28(33)15-12-25(20-27-21-31(37)34(43)32(38)22-27)9-8-24-10-16-29(17-11-24)35-39-41-42-40-35/h4-7,10-19,21-22,25,43H,8-9,20,23H2,1-3H3,(H,39,40,41,42)
InChIKeyZCXSRNBAFVJHBH-UHFFFAOYSA-N
MW594.71 g/mol
LogP8.23
Rot. Bonds11

About 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol

4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol (PubChem CID 67492665) has the molecular formula C36H36F2N4O2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
PubChem CID67492665
Molecular FormulaC36H36F2N4O2
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
SMILESCC(C)(C)c1ccc(COc2ccccc2C=CC(CCc2ccc(-c3nn[nH]n3)cc2)Cc2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C36H36F2N4O2/c1-36(2,3)30-18-13-26(14-19-30)23-44-33-7-5-4-6-28(33)15-12-25(20-27-21-31(37)34(43)32(38)22-27)9-8-24-10-16-29(17-11-24)35-39-41-42-40-35/h4-7,10-19,21-22,25,43H,8-9,20,23H2,1-3H3,(H,39,40,41,42)
InChIKeyZCXSRNBAFVJHBH-UHFFFAOYSA-N
XLogP8.23
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
The IUPAC name of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol (CID 67492665) is 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
The canonical SMILES for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol is CC(C)(C)c1ccc(COc2ccccc2C=CC(CCc2ccc(-c3nn[nH]n3)cc2)Cc2cc(F)c(O)c(F)c2)cc1.
What is the InChIKey of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
The InChIKey is ZCXSRNBAFVJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O2/c1-36(2,3)30-18-13-26(14-19-30)23-44-33-7-5-4-6-28(33)15-12-25(20-27-21-31(37)34(43)32(38)22-27)9-8-24-10-16-29(17-11-24)35-39-41-42-40-35/h4-7,10-19,21-22,25,43H,8-9,20,23H2,1-3H3,(H,39,40,41,42).
What are the key properties of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol has a molecular weight of 594.71 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol is sourced from PubChem (CID 67492665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).