3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid

C13H12O5 — CID 69384782

IUPAC3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2cccc(OC)c2c1=O
InChIInChI=1S/C13H12O5/c1-3-7-11(14)10-8(17-2)5-4-6-9(10)18-12(7)13(15)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyZNEMKASTAUDMQB-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.06
Rot. Bonds3

About 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid

3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid (PubChem CID 69384782) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid
PubChem CID69384782
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2cccc(OC)c2c1=O
InChIInChI=1S/C13H12O5/c1-3-7-11(14)10-8(17-2)5-4-6-9(10)18-12(7)13(15)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyZNEMKASTAUDMQB-UHFFFAOYSA-N
XLogP2.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 84697441
2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
CID 174954482
4-[(2-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10710216
3-amino-4-ethyl-1-benzofuran-2-carboxylic acid
CID 66733988
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
2-(2-ethyl-3-methoxyphenyl)-2-oxoacetic acid
CID 67245601
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
2-(2,3-dimethoxyphenyl)-3-hydroxy-5-methoxychromen-4-one
CID 172643077
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
3-ethyl-4-oxochromene-2-carboxamide
CID 151195222
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid (CID 69384782) is 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid is CCc1c(C(=O)O)oc2cccc(OC)c2c1=O.
What is the InChIKey of 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid?
The InChIKey is ZNEMKASTAUDMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-7-11(14)10-8(17-2)5-4-6-9(10)18-12(7)13(15)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid?
3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 69384782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).