[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

C21H15F5O5 — CID 58930724

IUPAC[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F5O5/c1-11(20(22,23)21(24,25)26)30-18(28)13-8-6-12(7-9-13)10-15-17(27)14-4-2-3-5-16(14)31-19(15)29/h2-9,11,27H,10H2,1H3/t11-/m0/s1
InChIKeyCXRFNPZUQRGAKB-NSHDSACASA-N
MW442.34 g/mol
LogP4.83
Rot. Bonds5

About [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (PubChem CID 58930724) has the molecular formula C21H15F5O5 and a molecular weight of 442.34 g/mol. Its IUPAC name is [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.

Molecular Properties

Compound Name[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
PubChem CID58930724
Molecular FormulaC21H15F5O5
Molecular Weight442.34 g/mol
Exact Mass442.08
IUPAC Name[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F5O5/c1-11(20(22,23)21(24,25)26)30-18(28)13-8-6-12(7-9-13)10-15-17(27)14-4-2-3-5-16(14)31-19(15)29/h2-9,11,27H,10H2,1H3/t11-/m0/s1
InChIKeyCXRFNPZUQRGAKB-NSHDSACASA-N
XLogP4.83
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The IUPAC name of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (CID 58930724) is [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.
What is the SMILES notation for [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The canonical SMILES for [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is C[C@H](OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The InChIKey is CXRFNPZUQRGAKB-NSHDSACASA-N. The full InChI is InChI=1S/C21H15F5O5/c1-11(20(22,23)21(24,25)26)30-18(28)13-8-6-12(7-9-13)10-15-17(27)14-4-2-3-5-16(14)31-19(15)29/h2-9,11,27H,10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate has a molecular weight of 442.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is sourced from PubChem (CID 58930724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).