6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate

C13H11O5- — CID 90469973

IUPAC6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate
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)/p-1
InChIKeyQTCFCURJWADBRO-UHFFFAOYSA-M
MW247.23 g/mol
LogP0.08
Rot. Bonds3

About 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate

6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate (PubChem CID 90469973) has the molecular formula C13H11O5- and a molecular weight of 247.23 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate
PubChem CID90469973
Molecular FormulaC13H11O5-
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate
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)/p-1
InChIKeyQTCFCURJWADBRO-UHFFFAOYSA-M
XLogP0.08
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate?
The IUPAC name of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate (CID 90469973) is 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate is CC(O)Cc1ccc2oc(C(=O)[O-])cc(=O)c2c1.
What is the InChIKey of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate?
The InChIKey is QTCFCURJWADBRO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate?
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate has a molecular weight of 247.23 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 90469973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).