2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate

C21H20O5 — CID 8728614

IUPAC2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C21H20O5/c1-13-4-5-19-17(11-13)18(22)12-20(26-19)21(23)25-7-6-24-16-9-14(2)8-15(3)10-16/h4-5,8-12H,6-7H2,1-3H3
InChIKeyCOAODBSJYLUDQX-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.95
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate

2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8728614) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8728614
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C21H20O5/c1-13-4-5-19-17(11-13)18(22)12-20(26-19)21(23)25-7-6-24-16-9-14(2)8-15(3)10-16/h4-5,8-12H,6-7H2,1-3H3
InChIKeyCOAODBSJYLUDQX-UHFFFAOYSA-N
XLogP3.95
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
CID 8876387
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 27706048
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729253
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729302
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730398
[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-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729103

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate (CID 8728614) is 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate is Cc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(C)ccc3o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is COAODBSJYLUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13-4-5-19-17(11-13)18(22)12-20(26-19)21(23)25-7-6-24-16-9-14(2)8-15(3)10-16/h4-5,8-12H,6-7H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate?
2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).