1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol

C45H39FN2O2 — CID 18668597

IUPAC1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C45H39FN2O2/c1-33(2)45(49,39-25-28-42(50-31-34-15-7-3-8-16-34)41(29-39)35-23-26-40(46)27-24-35)43-30-48(32-47-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32-33,49H,31H2,1-2H3
InChIKeyNSRDOPCVNSTRRS-UHFFFAOYSA-N
MW658.82 g/mol
LogP10.00
Rot. Bonds11

About 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol

1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 18668597) has the molecular formula C45H39FN2O2 and a molecular weight of 658.82 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID18668597
Molecular FormulaC45H39FN2O2
Molecular Weight658.82 g/mol
Exact Mass658.30
IUPAC Name1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCC(C)C(O)(c1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C45H39FN2O2/c1-33(2)45(49,39-25-28-42(50-31-34-15-7-3-8-16-34)41(29-39)35-23-26-40(46)27-24-35)43-30-48(32-47-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32-33,49H,31H2,1-2H3
InChIKeyNSRDOPCVNSTRRS-UHFFFAOYSA-N
XLogP10.00
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol (CID 18668597) is 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol is CC(C)C(O)(c1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?
The InChIKey is NSRDOPCVNSTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39FN2O2/c1-33(2)45(49,39-25-28-42(50-31-34-15-7-3-8-16-34)41(29-39)35-23-26-40(46)27-24-35)43-30-48(32-47-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,32-33,49H,31H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol?
1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 658.82 g/mol, XLogP of 10.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 18668597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).