[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate

C22H20O5 — CID 8729253

IUPAC[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C22H20O5/c1-3-4-15-6-8-16(9-7-15)19(24)13-26-22(25)21-12-18(23)17-11-14(2)5-10-20(17)27-21/h5-12H,3-4,13H2,1-2H3
InChIKeyZGVADEJTTWPLKF-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.09
Rot. Bonds6

About [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729253) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729253
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1
InChIInChI=1S/C22H20O5/c1-3-4-15-6-8-16(9-7-15)19(24)13-26-22(25)21-12-18(23)17-11-14(2)5-10-20(17)27-21/h5-12H,3-4,13H2,1-2H3
InChIKeyZGVADEJTTWPLKF-UHFFFAOYSA-N
XLogP4.09
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729103
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
[2-oxo-2-(4-propylphenyl)ethyl] 1-benzofuran-2-carboxylate
CID 7210520
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730398
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 8728614
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729007
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729253) is [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate is CCCc1ccc(C(=O)COC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is ZGVADEJTTWPLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-3-4-15-6-8-16(9-7-15)19(24)13-26-22(25)21-12-18(23)17-11-14(2)5-10-20(17)27-21/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).