2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one

C22H16F2O3 — CID 130353464

IUPAC2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
SMILESCC(C)c1cccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1
InChIInChI=1S/C22H16F2O3/c1-11(2)12-4-3-5-13(6-12)22-14-7-16(23)18(25)9-20(14)27-21-10-19(26)17(24)8-15(21)22/h3-11,25H,1-2H3
InChIKeyHVAWUMNMDLHHKY-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.67
Rot. Bonds2

About 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one

2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one (PubChem CID 130353464) has the molecular formula C22H16F2O3 and a molecular weight of 366.36 g/mol. Its IUPAC name is 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one.

Molecular Properties

Compound Name2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
PubChem CID130353464
Molecular FormulaC22H16F2O3
Molecular Weight366.36 g/mol
Exact Mass366.11
IUPAC Name2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
SMILESCC(C)c1cccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1
InChIInChI=1S/C22H16F2O3/c1-11(2)12-4-3-5-13(6-12)22-14-7-16(23)18(25)9-20(14)27-21-10-19(26)17(24)8-15(21)22/h3-11,25H,1-2H3
InChIKeyHVAWUMNMDLHHKY-UHFFFAOYSA-N
XLogP5.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one?
The IUPAC name of 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one (CID 130353464) is 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one.
What is the SMILES notation for 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one?
The canonical SMILES for 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one is CC(C)c1cccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1.
What is the InChIKey of 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one?
The InChIKey is HVAWUMNMDLHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O3/c1-11(2)12-4-3-5-13(6-12)22-14-7-16(23)18(25)9-20(14)27-21-10-19(26)17(24)8-15(21)22/h3-11,25H,1-2H3.
What are the key properties of 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one?
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one has a molecular weight of 366.36 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one is sourced from PubChem (CID 130353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).