[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate

C23H25FO6 — CID 11640268

IUPAC[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate
SMILESCOc1cc(C(C[18F])OC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC
InChIInChI=1S/C23H25FO6/c1-23(2)9-8-14-10-15(6-7-17(14)30-23)22(25)29-20(13-24)16-11-18(26-3)21(28-5)19(12-16)27-4/h6-12,20H,13H2,1-5H3/i24-1
InChIKeyHHRJJOIUAZSXIC-MIGPCILRSA-N
MW415.45 g/mol
LogP4.76
Rot. Bonds7

About [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate

[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate (PubChem CID 11640268) has the molecular formula C23H25FO6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate.

Molecular Properties

Compound Name[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate
PubChem CID11640268
Molecular FormulaC23H25FO6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate
SMILESCOc1cc(C(C[18F])OC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC
InChIInChI=1S/C23H25FO6/c1-23(2)9-8-14-10-15(6-7-17(14)30-23)22(25)29-20(13-24)16-11-18(26-3)21(28-5)19(12-16)27-4/h6-12,20H,13H2,1-5H3/i24-1
InChIKeyHHRJJOIUAZSXIC-MIGPCILRSA-N
XLogP4.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate?
The IUPAC name of [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate (CID 11640268) is [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate.
What is the SMILES notation for [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate?
The canonical SMILES for [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate is COc1cc(C(C[18F])OC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC.
What is the InChIKey of [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate?
The InChIKey is HHRJJOIUAZSXIC-MIGPCILRSA-N. The full InChI is InChI=1S/C23H25FO6/c1-23(2)9-8-14-10-15(6-7-17(14)30-23)22(25)29-20(13-24)16-11-18(26-3)21(28-5)19(12-16)27-4/h6-12,20H,13H2,1-5H3/i24-1.
What are the key properties of [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate?
[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate is sourced from PubChem (CID 11640268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).