(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate

C22H22O5 — CID 7961684

IUPAC(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-13(2)16-6-5-14(3)19(10-16)25-12-22(24)26-17-7-8-18-15(4)9-21(23)27-20(18)11-17/h5-11,13H,12H2,1-4H3
InChIKeyMWAUDKKLYYXDAA-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.52
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate

(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate (PubChem CID 7961684) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
PubChem CID7961684
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H22O5/c1-13(2)16-6-5-14(3)19(10-16)25-12-22(24)26-17-7-8-18-15(4)9-21(23)27-20(18)11-17/h5-11,13H,12H2,1-4H3
InChIKeyMWAUDKKLYYXDAA-UHFFFAOYSA-N
XLogP4.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.52
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

(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-6-yl) 2-(4-propan-2-ylphenoxy)acetate
CID 2160960
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetohydrazide
CID 7943426
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate (CID 7961684) is (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)cc1OCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The InChIKey is MWAUDKKLYYXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-13(2)16-6-5-14(3)19(10-16)25-12-22(24)26-17-7-8-18-15(4)9-21(23)27-20(18)11-17/h5-11,13H,12H2,1-4H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate has a molecular weight of 366.41 g/mol, XLogP of 4.52, 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-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7961684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).