3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one

C15H18O5 — CID 116698642

IUPAC3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
SMILESCCOC(OCC)C(=O)C1COc2ccccc2C1=O
InChIInChI=1S/C15H18O5/c1-3-18-15(19-4-2)14(17)11-9-20-12-8-6-5-7-10(12)13(11)16/h5-8,11,15H,3-4,9H2,1-2H3
InChIKeyAYACXAKYEKXYIT-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.85
Rot. Bonds6

About 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one

3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one (PubChem CID 116698642) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
PubChem CID116698642
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
SMILESCCOC(OCC)C(=O)C1COc2ccccc2C1=O
InChIInChI=1S/C15H18O5/c1-3-18-15(19-4-2)14(17)11-9-20-12-8-6-5-7-10(12)13(11)16/h5-8,11,15H,3-4,9H2,1-2H3
InChIKeyAYACXAKYEKXYIT-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
(2R)-2-(dimethylamino)-N-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]butanamide
CID 97335405
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57186431
3-[2-(4-oxo-2,3-dihydrochromen-3-yl)-1,2-diphenylethyl]-2,3-dihydrochromen-4-one
CID 14435077
ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
3-(dibutoxyphosphorylmethyl)-2,3-dihydrochromen-4-one
CID 132580177

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one (CID 116698642) is 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one is CCOC(OCC)C(=O)C1COc2ccccc2C1=O.
What is the InChIKey of 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one?
The InChIKey is AYACXAKYEKXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-18-15(19-4-2)14(17)11-9-20-12-8-6-5-7-10(12)13(11)16/h5-8,11,15H,3-4,9H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one?
3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one has a molecular weight of 278.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 116698642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).