2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid

C13H12O6 — CID 90350628

IUPAC2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)oc2cc(OCCO)ccc12
InChIInChI=1S/C13H12O6/c14-3-4-18-9-1-2-10-8(5-12(15)16)6-13(17)19-11(10)7-9/h1-2,6-7,14H,3-5H2,(H,15,16)
InChIKeyNBSFETCHPGFFCS-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.79
Rot. Bonds5

About 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid

2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid (PubChem CID 90350628) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
PubChem CID90350628
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)oc2cc(OCCO)ccc12
InChIInChI=1S/C13H12O6/c14-3-4-18-9-1-2-10-8(5-12(15)16)6-13(17)19-11(10)7-9/h1-2,6-7,14H,3-5H2,(H,15,16)
InChIKeyNBSFETCHPGFFCS-UHFFFAOYSA-N
XLogP0.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
CID 166964172
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
3-[2-oxo-4-(prop-2-enoyloxymethyl)chromen-7-yl]oxypropyl prop-2-enoate
CID 118521700
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid?
The IUPAC name of 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid (CID 90350628) is 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid is O=C(O)Cc1cc(=O)oc2cc(OCCO)ccc12.
What is the InChIKey of 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid?
The InChIKey is NBSFETCHPGFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c14-3-4-18-9-1-2-10-8(5-12(15)16)6-13(17)19-11(10)7-9/h1-2,6-7,14H,3-5H2,(H,15,16).
What are the key properties of 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid?
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid has a molecular weight of 264.23 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid is sourced from PubChem (CID 90350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).