2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C20H12O5 — CID 3383

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
InChIKeyYKGGGCXBWXHKIZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 3383) has the molecular formula C20H12O5 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID3383
Molecular FormulaC20H12O5
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
InChIKeyYKGGGCXBWXHKIZ-UHFFFAOYSA-N
XLogP3.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.97
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-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 3383) is 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is YKGGGCXBWXHKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 332.31 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 3383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).