ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate

C15H18O5 — CID 2728596

IUPACethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-11-12(16)8-15(2,3)20-13(11)7-10/h5-7H,4,8-9H2,1-3H3
InChIKeyZJIDRLNCCWGBFS-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate

ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate (PubChem CID 2728596) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
PubChem CID2728596
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-11-12(16)8-15(2,3)20-13(11)7-10/h5-7H,4,8-9H2,1-3H3
InChIKeyZJIDRLNCCWGBFS-UHFFFAOYSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
CID 127038000
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
CID 112548369
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
7-hept-6-enoxy-2,2-dimethyl-3H-chromen-4-one
CID 107007272
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019272
2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
CID 63774174
7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
CID 127042315
6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 4651128
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate (CID 2728596) is ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate is CCOC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate?
The InChIKey is ZJIDRLNCCWGBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-11-12(16)8-15(2,3)20-13(11)7-10/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate?
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate has a molecular weight of 278.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate is sourced from PubChem (CID 2728596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).