4-methoxycarbonyl-2H-chromene-3-carboxylic acid

C12H10O5 — CID 169275789

IUPAC4-methoxycarbonyl-2H-chromene-3-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)COc2ccccc21
InChIInChI=1S/C12H10O5/c1-16-12(15)10-7-4-2-3-5-9(7)17-6-8(10)11(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyKZKUVZPAFZAUPW-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.09
Rot. Bonds2

About 4-methoxycarbonyl-2H-chromene-3-carboxylic acid

4-methoxycarbonyl-2H-chromene-3-carboxylic acid (PubChem CID 169275789) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-methoxycarbonyl-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2H-chromene-3-carboxylic acid
PubChem CID169275789
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4-methoxycarbonyl-2H-chromene-3-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)COc2ccccc21
InChIInChI=1S/C12H10O5/c1-16-12(15)10-7-4-2-3-5-9(7)17-6-8(10)11(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyKZKUVZPAFZAUPW-UHFFFAOYSA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2H-chromene-3-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-2H-chromene-3-carboxylic acid (CID 169275789) is 4-methoxycarbonyl-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-2H-chromene-3-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-2H-chromene-3-carboxylic acid is COC(=O)C1=C(C(=O)O)COc2ccccc21.
What is the InChIKey of 4-methoxycarbonyl-2H-chromene-3-carboxylic acid?
The InChIKey is KZKUVZPAFZAUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-16-12(15)10-7-4-2-3-5-9(7)17-6-8(10)11(13)14/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 4-methoxycarbonyl-2H-chromene-3-carboxylic acid?
4-methoxycarbonyl-2H-chromene-3-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 169275789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).