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

C22H22O6 — CID 55380662

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22O6/c1-5-15-11-16-13(2)8-21(23)28-19(16)12-18(15)27-22(24)10-14-6-7-17(25-3)20(9-14)26-4/h6-9,11-12H,5,10H2,1-4H3
InChIKeyVPSYRKNVHZDVHE-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.83
Rot. Bonds6

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

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 55380662) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
PubChem CID55380662
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22O6/c1-5-15-11-16-13(2)8-21(23)28-19(16)12-18(15)27-22(24)10-14-6-7-17(25-3)20(9-14)26-4/h6-9,11-12H,5,10H2,1-4H3
InChIKeyVPSYRKNVHZDVHE-UHFFFAOYSA-N
XLogP3.83
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.83
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

2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 56576610
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4823564
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
CID 8823391
7-ethyl-4-methylchromen-2-one
CID 5160585
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate (CID 55380662) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate is CCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is VPSYRKNVHZDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-5-15-11-16-13(2)8-21(23)28-19(16)12-18(15)27-22(24)10-14-6-7-17(25-3)20(9-14)26-4/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 382.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 55380662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).