(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C20H16O6 — CID 7741120

IUPAC(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H16O6/c1-12-9-19(22)26-18-10-16(7-8-17(12)18)24-11-20(23)25-15-5-3-14(4-6-15)13(2)21/h3-10H,11H2,1-2H3
InChIKeyWXJPFXBPTBPFGS-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.29
Rot. Bonds5

About (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7741120) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID7741120
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIInChI=1S/C20H16O6/c1-12-9-19(22)26-18-10-16(7-8-17(12)18)24-11-20(23)25-15-5-3-14(4-6-15)13(2)21/h3-10H,11H2,1-2H3
InChIKeyWXJPFXBPTBPFGS-UHFFFAOYSA-N
XLogP3.29
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.29
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'}

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Related Compounds

(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
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
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
(4-methyl-2-oxochromen-7-yl) 2-[4-(3,5-dimethylphenoxy)phenoxy]acetate
CID 18870497
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7741120) is (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is CC(=O)c1ccc(OC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is WXJPFXBPTBPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-12-9-19(22)26-18-10-16(7-8-17(12)18)24-11-20(23)25-15-5-3-14(4-6-15)13(2)21/h3-10H,11H2,1-2H3.
What are the key properties of (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 352.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7741120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).