2-(2-ethyl-4-oxochromen-3-yl)acetic acid

C13H12O4 — CID 19096361

IUPAC2-(2-ethyl-4-oxochromen-3-yl)acetic acid
SMILESCCc1oc2ccccc2c(=O)c1CC(=O)O
InChIInChI=1S/C13H12O4/c1-2-10-9(7-12(14)15)13(16)8-5-3-4-6-11(8)17-10/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeySLNNHXFCBFUODG-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.98
Rot. Bonds3

About 2-(2-ethyl-4-oxochromen-3-yl)acetic acid

2-(2-ethyl-4-oxochromen-3-yl)acetic acid (PubChem CID 19096361) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(2-ethyl-4-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-oxochromen-3-yl)acetic acid
PubChem CID19096361
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(2-ethyl-4-oxochromen-3-yl)acetic acid
SMILESCCc1oc2ccccc2c(=O)c1CC(=O)O
InChIInChI=1S/C13H12O4/c1-2-10-9(7-12(14)15)13(16)8-5-3-4-6-11(8)17-10/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeySLNNHXFCBFUODG-UHFFFAOYSA-N
XLogP1.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-4-oxochromene-2-carboxamide
CID 151195222
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
2-(4-oxo-2-thiophen-3-ylchromen-3-yl)acetic acid
CID 70624609
3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 79829666
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946
2-ethyl-4-oxochromene-3-carbonitrile
CID 102579893
propane;xanthen-9-one
CID 90876458
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55428710
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
3-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylpropanamide;hydrochloride
CID 119273988
N,N-diethyl-2-[(2-ethyl-1-benzofuran-3-yl)methyl-methylamino]acetamide
CID 78826569
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-oxochromen-3-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-4-oxochromen-3-yl)acetic acid (CID 19096361) is 2-(2-ethyl-4-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-4-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-4-oxochromen-3-yl)acetic acid is CCc1oc2ccccc2c(=O)c1CC(=O)O.
What is the InChIKey of 2-(2-ethyl-4-oxochromen-3-yl)acetic acid?
The InChIKey is SLNNHXFCBFUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-10-9(7-12(14)15)13(16)8-5-3-4-6-11(8)17-10/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethyl-4-oxochromen-3-yl)acetic acid?
2-(2-ethyl-4-oxochromen-3-yl)acetic acid has a molecular weight of 232.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 19096361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).