(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate

C26H22O6 — CID 18870497

IUPAC(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
SMILESCc1cc(C)cc(Oc2ccc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)c1
InChIInChI=1S/C26H22O6/c1-16-10-17(2)12-22(11-16)30-20-6-4-19(5-7-20)29-15-26(28)31-21-8-9-23-18(3)13-25(27)32-24(23)14-21/h4-14H,15H2,1-3H3
InChIKeyCLIOFFDXDBYLSL-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.49
Rot. Bonds6

About (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate

(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate (PubChem CID 18870497) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
PubChem CID18870497
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
SMILESCc1cc(C)cc(Oc2ccc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)c1
InChIInChI=1S/C26H22O6/c1-16-10-17(2)12-22(11-16)30-20-6-4-19(5-7-20)29-15-26(28)31-21-8-9-23-18(3)13-25(27)32-24(23)14-21/h4-14H,15H2,1-3H3
InChIKeyCLIOFFDXDBYLSL-UHFFFAOYSA-N
XLogP5.49
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate with MolForge

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(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
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate (CID 18870497) is (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate is Cc1cc(C)cc(Oc2ccc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate?
The InChIKey is CLIOFFDXDBYLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-16-10-17(2)12-22(11-16)30-20-6-4-19(5-7-20)29-15-26(28)31-21-8-9-23-18(3)13-25(27)32-24(23)14-21/h4-14H,15H2,1-3H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate?
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate has a molecular weight of 430.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate is sourced from PubChem (CID 18870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).