ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate

C38H31FN2O3 — CID 68930028

IUPACethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C38H31FN2O3/c1-3-44-37(42)32-23-25-34-35(36(32)43-2)33(24-22-27-14-13-21-31(39)26-27)40-41(34)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,3H2,1-2H3/b24-22+
InChIKeySUAJYLDHPBBAOF-ZNTNEXAZSA-N
MW582.68 g/mol
LogP8.37
Rot. Bonds9

About ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate

ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate (PubChem CID 68930028) has the molecular formula C38H31FN2O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
PubChem CID68930028
Molecular FormulaC38H31FN2O3
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Nameethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C38H31FN2O3/c1-3-44-37(42)32-23-25-34-35(36(32)43-2)33(24-22-27-14-13-21-31(39)26-27)40-41(34)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,3H2,1-2H3/b24-22+
InChIKeySUAJYLDHPBBAOF-ZNTNEXAZSA-N
XLogP8.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
CID 68930317
methyl 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carboxylate
CID 68930192
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 91114407
ethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 17444705
ethyl 1-tritylindazole-5-carboxylate
CID 141079156
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl (2E)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11837974
ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
CID 160664083

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate (CID 68930028) is ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate is CCOC(=O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate?
The InChIKey is SUAJYLDHPBBAOF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C38H31FN2O3/c1-3-44-37(42)32-23-25-34-35(36(32)43-2)33(24-22-27-14-13-21-31(39)26-27)40-41(34)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,3H2,1-2H3/b24-22+.
What are the key properties of ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate?
ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate is sourced from PubChem (CID 68930028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).