7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one

C22H20FN3O4 — CID 58160299

IUPAC7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCCn3cc(CCC[18F])nn3)c(O)c2o1
InChIInChI=1S/C22H20FN3O4/c23-10-4-7-16-14-26(25-24-16)11-12-29-19-9-8-17-18(15-5-2-1-3-6-15)13-20(27)30-22(17)21(19)28/h1-3,5-6,8-9,13-14,28H,4,7,10-12H2/i23-1
InChIKeyLQBSOEKFQOSIPU-VNRZBHCFSA-N
MW408.42 g/mol
LogP3.74
Rot. Bonds8

About 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one

7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one (PubChem CID 58160299) has the molecular formula C22H20FN3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one
PubChem CID58160299
Molecular FormulaC22H20FN3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCCn3cc(CCC[18F])nn3)c(O)c2o1
InChIInChI=1S/C22H20FN3O4/c23-10-4-7-16-14-26(25-24-16)11-12-29-19-9-8-17-18(15-5-2-1-3-6-15)13-20(27)30-22(17)21(19)28/h1-3,5-6,8-9,13-14,28H,4,7,10-12H2/i23-1
InChIKeyLQBSOEKFQOSIPU-VNRZBHCFSA-N
XLogP3.74
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one?
The IUPAC name of 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one (CID 58160299) is 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one?
The canonical SMILES for 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(OCCn3cc(CCC[18F])nn3)c(O)c2o1.
What is the InChIKey of 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one?
The InChIKey is LQBSOEKFQOSIPU-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-10-4-7-16-14-26(25-24-16)11-12-29-19-9-8-17-18(15-5-2-1-3-6-15)13-20(27)30-22(17)21(19)28/h1-3,5-6,8-9,13-14,28H,4,7,10-12H2/i23-1.
What are the key properties of 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one?
7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one has a molecular weight of 408.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(3-(18F)fluoropropyl)triazol-1-yl]ethoxy]-8-hydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 58160299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).