(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate

C20H18O6 — CID 7981980

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C
InChIInChI=1S/C20H18O6/c1-12-4-3-5-17(13(12)2)24-11-20(23)25-10-14-8-19(22)26-18-9-15(21)6-7-16(14)18/h3-9,21H,10-11H2,1-2H3
InChIKeyWRUCDIZPMOFLBD-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.24
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7981980) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
PubChem CID7981980
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C
InChIInChI=1S/C20H18O6/c1-12-4-3-5-17(13(12)2)24-11-20(23)25-10-14-8-19(22)26-18-9-15(21)6-7-16(14)18/h3-9,21H,10-11H2,1-2H3
InChIKeyWRUCDIZPMOFLBD-UHFFFAOYSA-N
XLogP3.24
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate (CID 7981980) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is WRUCDIZPMOFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-12-4-3-5-17(13(12)2)24-11-20(23)25-10-14-8-19(22)26-18-9-15(21)6-7-16(14)18/h3-9,21H,10-11H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 354.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7981980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).