ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate

C38H29FN4O2 — CID 23537681

IUPACethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F
InChIInChI=1S/C38H29FN4O2/c1-2-45-37(44)33-20-19-32(23-34(33)39)42-26-40-35-21-18-27(22-36(35)42)28-24-41-43(25-28)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-26H,2H2,1H3
InChIKeyORUAXZRFUPNUNO-UHFFFAOYSA-N
MW592.67 g/mol
LogP8.05
Rot. Bonds8

About ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate

ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate (PubChem CID 23537681) has the molecular formula C38H29FN4O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
PubChem CID23537681
Molecular FormulaC38H29FN4O2
Molecular Weight592.67 g/mol
Exact Mass592.23
IUPAC Nameethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F
InChIInChI=1S/C38H29FN4O2/c1-2-45-37(44)33-20-19-32(23-34(33)39)42-26-40-35-21-18-27(22-36(35)42)28-24-41-43(25-28)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-26H,2H2,1H3
InChIKeyORUAXZRFUPNUNO-UHFFFAOYSA-N
XLogP8.05
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate (CID 23537681) is ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate?
The InChIKey is ORUAXZRFUPNUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN4O2/c1-2-45-37(44)33-20-19-32(23-34(33)39)42-26-40-35-21-18-27(22-36(35)42)28-24-41-43(25-28)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-26H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate?
ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate has a molecular weight of 592.67 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate is sourced from PubChem (CID 23537681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).