[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate

C21H18O5 — CID 2699773

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1C
InChIInChI=1S/C21H18O5/c1-12-8-14(3)16(9-13(12)2)18(23)11-25-21(24)20-10-17(22)15-6-4-5-7-19(15)26-20/h4-10H,11H2,1-3H3
InChIKeyVJPYNQWUQDKUIH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.76
Rot. Bonds4

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate (PubChem CID 2699773) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
PubChem CID2699773
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1C
InChIInChI=1S/C21H18O5/c1-12-8-14(3)16(9-13(12)2)18(23)11-25-21(24)20-10-17(22)15-6-4-5-7-19(15)26-20/h4-10H,11H2,1-3H3
InChIKeyVJPYNQWUQDKUIH-UHFFFAOYSA-N
XLogP3.76
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590659
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590779
pentyl 4-oxochromene-2-carboxylate
CID 141077364
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745
[(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-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate (CID 2699773) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate?
The InChIKey is VJPYNQWUQDKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-12-8-14(3)16(9-13(12)2)18(23)11-25-21(24)20-10-17(22)15-6-4-5-7-19(15)26-20/h4-10H,11H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2699773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).