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

C39H29FN4O2 — CID 22031192

IUPACethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F
InChIInChI=1S/C39H29FN4O2/c1-2-46-38(45)33-20-18-28(23-35(33)40)37-34-22-27(19-21-36(34)41-26-42-37)29-24-43-44(25-29)39(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26H,2H2,1H3
InChIKeyASUUOQXXRYDKSP-UHFFFAOYSA-N
MW604.69 g/mol
LogP8.32
Rot. Bonds8

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

ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate (PubChem CID 22031192) has the molecular formula C39H29FN4O2 and a molecular weight of 604.69 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate
PubChem CID22031192
Molecular FormulaC39H29FN4O2
Molecular Weight604.69 g/mol
Exact Mass604.23
IUPAC Nameethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F
InChIInChI=1S/C39H29FN4O2/c1-2-46-38(45)33-20-18-28(23-35(33)40)37-34-22-27(19-21-36(34)41-26-42-37)29-24-43-44(25-29)39(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26H,2H2,1H3
InChIKeyASUUOQXXRYDKSP-UHFFFAOYSA-N
XLogP8.32
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate 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 ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate (CID 22031192) is ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate is CCOC(=O)c1ccc(-c2ncnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc23)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate?
The InChIKey is ASUUOQXXRYDKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN4O2/c1-2-46-38(45)33-20-18-28(23-35(33)40)37-34-22-27(19-21-36(34)41-26-42-37)29-24-43-44(25-29)39(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate?
ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)quinazolin-4-yl]benzoate has a molecular weight of 604.69 g/mol, XLogP of 8.32, 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)quinazolin-4-yl]benzoate is sourced from PubChem (CID 22031192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).