(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate

C22H22O6 — CID 55757164

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)COCCOc1ccccc1
InChIInChI=1S/C22H22O6/c1-3-16-12-18-15(2)11-21(23)28-20(18)13-19(16)27-22(24)14-25-9-10-26-17-7-5-4-6-8-17/h4-8,11-13H,3,9-10,14H2,1-2H3
InChIKeyMSLYKMMEFPOXBX-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.66
Rot. Bonds8

About (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate (PubChem CID 55757164) 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-(2-phenoxyethoxy)acetate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
PubChem CID55757164
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)COCCOc1ccccc1
InChIInChI=1S/C22H22O6/c1-3-16-12-18-15(2)11-21(23)28-20(18)13-19(16)27-22(24)14-25-9-10-26-17-7-5-4-6-8-17/h4-8,11-13H,3,9-10,14H2,1-2H3
InChIKeyMSLYKMMEFPOXBX-UHFFFAOYSA-N
XLogP3.66
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
(2S)-2-[[2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 981826
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate
CID 95397912
[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 2312977
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate (CID 55757164) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate is CCc1cc2c(C)cc(=O)oc2cc1OC(=O)COCCOc1ccccc1.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate?
The InChIKey is MSLYKMMEFPOXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-16-12-18-15(2)11-21(23)28-20(18)13-19(16)27-22(24)14-25-9-10-26-17-7-5-4-6-8-17/h4-8,11-13H,3,9-10,14H2,1-2H3.
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate has a molecular weight of 382.41 g/mol, XLogP of 3.66, 8 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-(2-phenoxyethoxy)acetate is sourced from PubChem (CID 55757164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).