6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid

C21H10O9 — CID 154092450

IUPAC6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
SMILESO=C(c1ccc2oc(C(=O)O)cc(=O)c2c1)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C21H10O9/c22-13-7-17(20(25)26)29-15-3-1-9(5-11(13)15)19(24)10-2-4-16-12(6-10)14(23)8-18(30-16)21(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyNVSSTPQEVKNWTM-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.53
Rot. Bonds4

About 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid

6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid (PubChem CID 154092450) has the molecular formula C21H10O9 and a molecular weight of 406.30 g/mol. Its IUPAC name is 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
PubChem CID154092450
Molecular FormulaC21H10O9
Molecular Weight406.30 g/mol
Exact Mass406.03
IUPAC Name6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
SMILESO=C(c1ccc2oc(C(=O)O)cc(=O)c2c1)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C21H10O9/c22-13-7-17(20(25)26)29-15-3-1-9(5-11(13)15)19(24)10-2-4-16-12(6-10)14(23)8-18(30-16)21(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyNVSSTPQEVKNWTM-UHFFFAOYSA-N
XLogP2.53
TPSA152.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
CID 69489926
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
CID 69490155
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732
4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
CID 170479306
6-bromo-7-formyl-4-oxochromene-2-carboxylic acid
CID 156537186
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
4-amino-5-fluoro-1-benzofuran-2-carboxylic acid
CID 82373023

Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid (CID 154092450) is 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid is O=C(c1ccc2oc(C(=O)O)cc(=O)c2c1)c1ccc2oc(C(=O)O)cc(=O)c2c1.
What is the InChIKey of 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid?
The InChIKey is NVSSTPQEVKNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10O9/c22-13-7-17(20(25)26)29-15-3-1-9(5-11(13)15)19(24)10-2-4-16-12(6-10)14(23)8-18(30-16)21(27)28/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid?
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid has a molecular weight of 406.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 154092450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).