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

C45H56F2N4O2Si — CID 67492566

IUPAC[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1c(F)cc(CC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCc2ccc(-c3nn[nH]n3)cc2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C45H56F2N4O2Si/c1-30(2)54(31(3)4,32(5)6)53-43-40(46)27-36(28-41(43)47)26-34(15-14-33-16-22-38(23-17-33)44-48-50-51-49-44)18-21-37-12-10-11-13-42(37)52-29-35-19-24-39(25-20-35)45(7,8)9/h10-13,16-25,27-28,30-32,34H,14-15,26,29H2,1-9H3,(H,48,49,50,51)
InChIKeyXXHDJZHQIJPQDE-UHFFFAOYSA-N
MW751.05 g/mol
LogP12.08
Rot. Bonds16

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

[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane (PubChem CID 67492566) has the molecular formula C45H56F2N4O2Si and a molecular weight of 751.05 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-difluorophenoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane
PubChem CID67492566
Molecular FormulaC45H56F2N4O2Si
Molecular Weight751.05 g/mol
Exact Mass750.41
IUPAC Name[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1c(F)cc(CC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCc2ccc(-c3nn[nH]n3)cc2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C45H56F2N4O2Si/c1-30(2)54(31(3)4,32(5)6)53-43-40(46)27-36(28-41(43)47)26-34(15-14-33-16-22-38(23-17-33)44-48-50-51-49-44)18-21-37-12-10-11-13-42(37)52-29-35-19-24-39(25-20-35)45(7,8)9/h10-13,16-25,27-28,30-32,34H,14-15,26,29H2,1-9H3,(H,48,49,50,51)
InChIKeyXXHDJZHQIJPQDE-UHFFFAOYSA-N
XLogP12.08
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.05
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-difluorophenoxy]-tri(propan-2-yl)silane?
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-difluorophenoxy]-tri(propan-2-yl)silane (CID 67492566) is [4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane.
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-difluorophenoxy]-tri(propan-2-yl)silane?
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-difluorophenoxy]-tri(propan-2-yl)silane is CC(C)[Si](Oc1c(F)cc(CC(C=Cc2ccccc2OCc2ccc(C(C)(C)C)cc2)CCc2ccc(-c3nn[nH]n3)cc2)cc1F)(C(C)C)C(C)C.
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-difluorophenoxy]-tri(propan-2-yl)silane?
The InChIKey is XXHDJZHQIJPQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F2N4O2Si/c1-30(2)54(31(3)4,32(5)6)53-43-40(46)27-36(28-41(43)47)26-34(15-14-33-16-22-38(23-17-33)44-48-50-51-49-44)18-21-37-12-10-11-13-42(37)52-29-35-19-24-39(25-20-35)45(7,8)9/h10-13,16-25,27-28,30-32,34H,14-15,26,29H2,1-9H3,(H,48,49,50,51).
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-difluorophenoxy]-tri(propan-2-yl)silane?
[4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]but-3-enyl]-2,6-difluorophenoxy]-tri(propan-2-yl)silane has a molecular weight of 751.05 g/mol, XLogP of 12.08, 16 rotatable bonds, 1 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-difluorophenoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 67492566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).