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

C21H11NO5 — CID 89434481

IUPAC4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C21H11NO5/c22-10-11-1-4-14(21(25)26)17(7-11)20-15-5-2-12(23)8-18(15)27-19-9-13(24)3-6-16(19)20/h1-9,23H,(H,25,26)
InChIKeySSKVRYHXLGSEQF-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.84
Rot. Bonds2

About 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89434481) has the molecular formula C21H11NO5 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID89434481
Molecular FormulaC21H11NO5
Molecular Weight357.32 g/mol
Exact Mass357.06
IUPAC Name4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C21H11NO5/c22-10-11-1-4-14(21(25)26)17(7-11)20-15-5-2-12(23)8-18(15)27-19-9-13(24)3-6-16(19)20/h1-9,23H,(H,25,26)
InChIKeySSKVRYHXLGSEQF-UHFFFAOYSA-N
XLogP3.84
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89434481) is 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is N#Cc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is SSKVRYHXLGSEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11NO5/c22-10-11-1-4-14(21(25)26)17(7-11)20-15-5-2-12(23)8-18(15)27-19-9-13(24)3-6-16(19)20/h1-9,23H,(H,25,26).
What are the key properties of 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 357.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89434481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).