2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid

C21H12F2O5 — CID 58746959

IUPAC2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H12F2O5/c1-9-2-3-10(11(4-9)21(26)27)20-12-5-14(22)16(24)7-18(12)28-19-8-17(25)15(23)6-13(19)20/h2-8,24H,1H3,(H,26,27)
InChIKeyMWRZPGNJGWOVPI-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.56
Rot. Bonds2

About 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid (PubChem CID 58746959) has the molecular formula C21H12F2O5 and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid
PubChem CID58746959
Molecular FormulaC21H12F2O5
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H12F2O5/c1-9-2-3-10(11(4-9)21(26)27)20-12-5-14(22)16(24)7-18(12)28-19-8-17(25)15(23)6-13(19)20/h2-8,24H,1H3,(H,26,27)
InChIKeyMWRZPGNJGWOVPI-UHFFFAOYSA-N
XLogP4.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid (CID 58746959) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid is Cc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1.
What is the InChIKey of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid?
The InChIKey is MWRZPGNJGWOVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2O5/c1-9-2-3-10(11(4-9)21(26)27)20-12-5-14(22)16(24)7-18(12)28-19-8-17(25)15(23)6-13(19)20/h2-8,24H,1H3,(H,26,27).
What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid?
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid has a molecular weight of 382.32 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-methylbenzoic acid is sourced from PubChem (CID 58746959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).