2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

C21H13F6O5- — CID 150421612

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCC(c1cc(Cc2c(O)c3ccccc3oc2=O)ccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)14-9-10(6-7-11(14)17(29)30)8-13-16(28)12-4-2-3-5-15(12)32-18(13)31/h2-7,9,28H,8H2,1H3,(H,29,30)/p-1
InChIKeyHHXFSIFZLGJUCL-UHFFFAOYSA-M
MW459.32 g/mol
LogP3.84
Rot. Bonds4

About 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (PubChem CID 150421612) has the molecular formula C21H13F6O5- and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
PubChem CID150421612
Molecular FormulaC21H13F6O5-
Molecular Weight459.32 g/mol
Exact Mass459.07
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCC(c1cc(Cc2c(O)c3ccccc3oc2=O)ccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)14-9-10(6-7-11(14)17(29)30)8-13-16(28)12-4-2-3-5-15(12)32-18(13)31/h2-7,9,28H,8H2,1H3,(H,29,30)/p-1
InChIKeyHHXFSIFZLGJUCL-UHFFFAOYSA-M
XLogP3.84
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (CID 150421612) is 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is CC(c1cc(Cc2c(O)c3ccccc3oc2=O)ccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The InChIKey is HHXFSIFZLGJUCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)14-9-10(6-7-11(14)17(29)30)8-13-16(28)12-4-2-3-5-15(12)32-18(13)31/h2-7,9,28H,8H2,1H3,(H,29,30)/p-1.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate has a molecular weight of 459.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is sourced from PubChem (CID 150421612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).