(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate

C21H20O5 — CID 2160960

IUPAC(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
SMILESCc1cc(=O)oc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C21H20O5/c1-13(2)15-4-6-16(7-5-15)24-12-21(23)25-17-8-9-19-18(11-17)14(3)10-20(22)26-19/h4-11,13H,12H2,1-3H3
InChIKeyMLUMJWCAEYPVJY-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.21
Rot. Bonds5

About (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate

(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 2160960) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
PubChem CID2160960
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
SMILESCc1cc(=O)oc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C21H20O5/c1-13(2)15-4-6-16(7-5-15)24-12-21(23)25-17-8-9-19-18(11-17)14(3)10-20(22)26-19/h4-11,13H,12H2,1-3H3
InChIKeyMLUMJWCAEYPVJY-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate (CID 2160960) is (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate is Cc1cc(=O)oc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc12.
What is the InChIKey of (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is MLUMJWCAEYPVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13(2)15-4-6-16(7-5-15)24-12-21(23)25-17-8-9-19-18(11-17)14(3)10-20(22)26-19/h4-11,13H,12H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate?
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 352.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2160960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).