2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid

C27H15NO4 — CID 71490024

IUPAC2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C27H15NO4/c28-15-16-5-7-17(8-6-16)18-9-11-22-24(13-18)32-25-14-19(29)10-12-23(25)26(22)20-3-1-2-4-21(20)27(30)31/h1-14H,(H,30,31)
InChIKeyUFGFRUPRXYKGTQ-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.80
Rot. Bonds3

About 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid

2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 71490024) has the molecular formula C27H15NO4 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
PubChem CID71490024
Molecular FormulaC27H15NO4
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC Name2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1
InChIInChI=1S/C27H15NO4/c28-15-16-5-7-17(8-6-16)18-9-11-22-24(13-18)32-25-14-19(29)10-12-23(25)26(22)20-3-1-2-4-21(20)27(30)31/h1-14H,(H,30,31)
InChIKeyUFGFRUPRXYKGTQ-UHFFFAOYSA-N
XLogP5.80
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
2-[6-oxo-9-(trifluoromethylsulfonyloxy)xanthen-3-yl]benzoic acid
CID 22134777
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-(4-cyanophenyl)benzoic acid
CID 2757952
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
6-hydroxy-9-phenylxanthen-3-one
CID 2818392

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid (CID 71490024) is 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid is N#Cc1ccc(-c2ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc3c2)cc1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is UFGFRUPRXYKGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO4/c28-15-16-5-7-17(8-6-16)18-9-11-22-24(13-18)32-25-14-19(29)10-12-23(25)26(22)20-3-1-2-4-21(20)27(30)31/h1-14H,(H,30,31).
What are the key properties of 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid?
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 417.42 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 71490024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).