6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid

C13H12O5 — CID 15127974

IUPAC6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
SMILESCC(O)Cc1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C13H12O5/c1-7(14)4-8-2-3-11-9(5-8)10(15)6-12(18-11)13(16)17/h2-3,5-7,14H,4H2,1H3,(H,16,17)
InChIKeyQTCFCURJWADBRO-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.41
Rot. Bonds3

About 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid

6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid (PubChem CID 15127974) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
PubChem CID15127974
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
SMILESCC(O)Cc1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C13H12O5/c1-7(14)4-8-2-3-11-9(5-8)10(15)6-12(18-11)13(16)17/h2-3,5-7,14H,4H2,1H3,(H,16,17)
InChIKeyQTCFCURJWADBRO-UHFFFAOYSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate
CID 90469973
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
CID 171867107
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
CID 69489926
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
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid (CID 15127974) is 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid is CC(O)Cc1ccc2oc(C(=O)O)cc(=O)c2c1.
What is the InChIKey of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid?
The InChIKey is QTCFCURJWADBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-7(14)4-8-2-3-11-9(5-8)10(15)6-12(18-11)13(16)17/h2-3,5-7,14H,4H2,1H3,(H,16,17).
What are the key properties of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid?
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 15127974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).