4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol

C36H36F2N4O2 — CID 67492664

IUPAC4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
SMILESC=CC(CCc1ccc(-c2nn[nH]n2)cc1)C(c1cc(F)c(O)c(F)c1)c1ccccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H36F2N4O2/c1-5-25(15-10-23-11-16-26(17-12-23)35-39-41-42-40-35)33(27-20-30(37)34(43)31(38)21-27)29-8-6-7-9-32(29)44-22-24-13-18-28(19-14-24)36(2,3)4/h5-9,11-14,16-21,25,33,43H,1,10,15,22H2,2-4H3,(H,39,40,41,42)
InChIKeyZLUVZABOERGUGB-UHFFFAOYSA-N
MW594.71 g/mol
LogP8.29
Rot. Bonds11

About 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol

4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol (PubChem CID 67492664) has the molecular formula C36H36F2N4O2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-[1-[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-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
PubChem CID67492664
Molecular FormulaC36H36F2N4O2
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol
SMILESC=CC(CCc1ccc(-c2nn[nH]n2)cc1)C(c1cc(F)c(O)c(F)c1)c1ccccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H36F2N4O2/c1-5-25(15-10-23-11-16-26(17-12-23)35-39-41-42-40-35)33(27-20-30(37)34(43)31(38)21-27)29-8-6-7-9-32(29)44-22-24-13-18-28(19-14-24)36(2,3)4/h5-9,11-14,16-21,25,33,43H,1,10,15,22H2,2-4H3,(H,39,40,41,42)
InChIKeyZLUVZABOERGUGB-UHFFFAOYSA-N
XLogP8.29
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 ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[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-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol (CID 67492664) is 4-[1-[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-[1-[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-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol is C=CC(CCc1ccc(-c2nn[nH]n2)cc1)C(c1cc(F)c(O)c(F)c1)c1ccccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
The InChIKey is ZLUVZABOERGUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O2/c1-5-25(15-10-23-11-16-26(17-12-23)35-39-41-42-40-35)33(27-20-30(37)34(43)31(38)21-27)29-8-6-7-9-32(29)44-22-24-13-18-28(19-14-24)36(2,3)4/h5-9,11-14,16-21,25,33,43H,1,10,15,22H2,2-4H3,(H,39,40,41,42).
What are the key properties of 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenol?
4-[1-[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 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[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 67492664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).