3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate

C22H15F5O5 — CID 162556744

IUPAC3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate
SMILESCC(OC(=O)C1=CC=C=C(Cc2c(O)c3ccccc3oc2=O)C=C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F5O5/c1-12(21(23,24)22(25,26)27)31-19(29)14-6-4-5-13(9-10-14)11-16-18(28)15-7-2-3-8-17(15)32-20(16)30/h2-4,6-10,12,28H,11H2,1H3
InChIKeyJJNKWOPGGYSDJK-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.75
Rot. Bonds5

About 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate

3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate (PubChem CID 162556744) has the molecular formula C22H15F5O5 and a molecular weight of 454.35 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate
PubChem CID162556744
Molecular FormulaC22H15F5O5
Molecular Weight454.35 g/mol
Exact Mass454.08
IUPAC Name3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate
SMILESCC(OC(=O)C1=CC=C=C(Cc2c(O)c3ccccc3oc2=O)C=C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F5O5/c1-12(21(23,24)22(25,26)27)31-19(29)14-6-4-5-13(9-10-14)11-16-18(28)15-7-2-3-8-17(15)32-20(16)30/h2-4,6-10,12,28H,11H2,1H3
InChIKeyJJNKWOPGGYSDJK-UHFFFAOYSA-N
XLogP4.75
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.75
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'}

Analyze 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate with MolForge

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Related Compounds

[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 58930724
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54718618
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 150421612
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
CID 121000083

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate?
The IUPAC name of 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate (CID 162556744) is 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate is CC(OC(=O)C1=CC=C=C(Cc2c(O)c3ccccc3oc2=O)C=C1)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate?
The InChIKey is JJNKWOPGGYSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5O5/c1-12(21(23,24)22(25,26)27)31-19(29)14-6-4-5-13(9-10-14)11-16-18(28)15-7-2-3-8-17(15)32-20(16)30/h2-4,6-10,12,28H,11H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate?
3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate has a molecular weight of 454.35 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutan-2-yl 5-[(4-hydroxy-2-oxochromen-3-yl)methyl]cyclohepta-1,3,4,6-tetraene-1-carboxylate is sourced from PubChem (CID 162556744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).