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

C22H22O6 — CID 7982065

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCCc1cc2c(COC(=O)COc3cccc(C)c3C)cc(=O)oc2cc1O
InChIInChI=1S/C22H22O6/c1-4-15-8-17-16(9-21(24)28-20(17)10-18(15)23)11-27-22(25)12-26-19-7-5-6-13(2)14(19)3/h5-10,23H,4,11-12H2,1-3H3
InChIKeyJIWYBSPCKFEMOG-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.80
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7982065) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
PubChem CID7982065
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
SMILESCCc1cc2c(COC(=O)COc3cccc(C)c3C)cc(=O)oc2cc1O
InChIInChI=1S/C22H22O6/c1-4-15-8-17-16(9-21(24)28-20(17)10-18(15)23)11-27-22(25)12-26-19-7-5-6-13(2)14(19)3/h5-10,23H,4,11-12H2,1-3H3
InChIKeyJIWYBSPCKFEMOG-UHFFFAOYSA-N
XLogP3.80
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902820
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813123
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate (CID 7982065) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate is CCc1cc2c(COC(=O)COc3cccc(C)c3C)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is JIWYBSPCKFEMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-4-15-8-17-16(9-21(24)28-20(17)10-18(15)23)11-27-22(25)12-26-19-7-5-6-13(2)14(19)3/h5-10,23H,4,11-12H2,1-3H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 382.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7982065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).