[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate

C20H16O7 — CID 2590659

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1OC
InChIInChI=1S/C20H16O7/c1-24-17-8-7-12(9-18(17)25-2)15(22)11-26-20(23)19-10-14(21)13-5-3-4-6-16(13)27-19/h3-10H,11H2,1-2H3
InChIKeyCIYSMAHAXAAMGH-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.85
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2590659) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2590659
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1OC
InChIInChI=1S/C20H16O7/c1-24-17-8-7-12(9-18(17)25-2)15(22)11-26-20(23)19-10-14(21)13-5-3-4-6-16(13)27-19/h3-10H,11H2,1-2H3
InChIKeyCIYSMAHAXAAMGH-UHFFFAOYSA-N
XLogP2.85
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877631
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590779
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4558341
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 46788299
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3913150
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2590659) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is CIYSMAHAXAAMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c1-24-17-8-7-12(9-18(17)25-2)15(22)11-26-20(23)19-10-14(21)13-5-3-4-6-16(13)27-19/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2590659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).