ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride

C13H13ClO5 — CID 88715232

IUPACethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
SMILESCCOC(=O)COc1ccc2ccc(=O)oc2c1.Cl
InChIInChI=1S/C13H12O5.ClH/c1-2-16-13(15)8-17-10-5-3-9-4-6-12(14)18-11(9)7-10;/h3-7H,2,8H2,1H3;1H
InChIKeyHMCXSSUUEAUQLR-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride

ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride (PubChem CID 88715232) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
PubChem CID88715232
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Nameethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
SMILESCCOC(=O)COc1ccc2ccc(=O)oc2c1.Cl
InChIInChI=1S/C13H12O5.ClH/c1-2-16-13(15)8-17-10-5-3-9-4-6-12(14)18-11(9)7-10;/h3-7H,2,8H2,1H3;1H
InChIKeyHMCXSSUUEAUQLR-UHFFFAOYSA-N
XLogP2.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
(6-methoxynaphthalen-2-yl)methyl 2-(2-oxochromen-7-yl)oxyacetate
CID 55554307
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304815
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 46808974
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55468723
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
N-cycloheptyl-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 51287180
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 119655442
2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
CID 167142962
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride?
The IUPAC name of ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride (CID 88715232) is ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride.
What is the SMILES notation for ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride?
The canonical SMILES for ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride is CCOC(=O)COc1ccc2ccc(=O)oc2c1.Cl.
What is the InChIKey of ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride?
The InChIKey is HMCXSSUUEAUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5.ClH/c1-2-16-13(15)8-17-10-5-3-9-4-6-12(14)18-11(9)7-10;/h3-7H,2,8H2,1H3;1H.
What are the key properties of ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride?
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride has a molecular weight of 284.70 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride is sourced from PubChem (CID 88715232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).