2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde

C13H12O5 — CID 46703953

IUPAC2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
SMILESCOc1c(OCC=O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C13H12O5/c1-8-7-11(15)18-12-9(8)3-4-10(13(12)16-2)17-6-5-14/h3-5,7H,6H2,1-2H3
InChIKeyHRDDENYSTPUGNG-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.69
Rot. Bonds4

About 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde

2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde (PubChem CID 46703953) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
PubChem CID46703953
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
SMILESCOc1c(OCC=O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C13H12O5/c1-8-7-11(15)18-12-9(8)3-4-10(13(12)16-2)17-6-5-14/h3-5,7H,6H2,1-2H3
InChIKeyHRDDENYSTPUGNG-UHFFFAOYSA-N
XLogP1.69
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
7,8-bis[2-(2-hydroxyethoxy)ethoxy]-4-methylchromen-2-one
CID 25146352
8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
CID 56839869
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
CID 1369817
9-methoxy-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 10106552
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(4,8-dimethyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 56839646
8-[3-(4-chlorophenyl)prop-2-enoyl]-4-methyl-7-prop-2-enoxychromen-2-one
CID 86586316
ethyl N-[4-methyl-2-oxo-8-(2-oxoethyl)chromen-7-yl]carbamate
CID 59776448
4,8-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
CID 18166340
7-[(2-ethoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
CID 8563743

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde?
The IUPAC name of 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde (CID 46703953) is 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde?
The canonical SMILES for 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde is COc1c(OCC=O)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde?
The InChIKey is HRDDENYSTPUGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-8-7-11(15)18-12-9(8)3-4-10(13(12)16-2)17-6-5-14/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde?
2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde has a molecular weight of 248.23 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde is sourced from PubChem (CID 46703953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).