4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid

C21H10F2O7 — CID 5289081

IUPAC4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
InChIKeyBRJCLSQFZSHLRL-UHFFFAOYSA-N
MW412.30 g/mol
LogP3.94
Rot. Bonds3

About 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid

4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid (PubChem CID 5289081) has the molecular formula C21H10F2O7 and a molecular weight of 412.30 g/mol. Its IUPAC name is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid
PubChem CID5289081
Molecular FormulaC21H10F2O7
Molecular Weight412.30 g/mol
Exact Mass412.04
IUPAC Name4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
InChIKeyBRJCLSQFZSHLRL-UHFFFAOYSA-N
XLogP3.94
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid (CID 5289081) is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1.
What is the InChIKey of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is BRJCLSQFZSHLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29).
What are the key properties of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 412.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5289081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).