2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid

C14H14O5 — CID 794317

IUPAC2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc2c(C)cc(=O)oc2cc1OCC(=O)O
InChIInChI=1S/C14H14O5/c1-3-9-5-10-8(2)4-14(17)19-12(10)6-11(9)18-7-13(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyNJCUFSPOSZSDCR-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.13
Rot. Bonds4

About 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid

2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 794317) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID794317
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc2c(C)cc(=O)oc2cc1OCC(=O)O
InChIInChI=1S/C14H14O5/c1-3-9-5-10-8(2)4-14(17)19-12(10)6-11(9)18-7-13(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyNJCUFSPOSZSDCR-UHFFFAOYSA-N
XLogP2.13
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
CID 88514719
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
CID 1322096
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
sodium 2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23704348
2-[5-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetic acid
CID 677583
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid (CID 794317) is 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid is CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)O.
What is the InChIKey of 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is NJCUFSPOSZSDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-9-5-10-8(2)4-14(17)19-12(10)6-11(9)18-7-13(15)16/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 262.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 794317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).