2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate

C22H28O7 — CID 118362293

IUPAC2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C22H28O7/c1-5-9-22(3,6-2)21(25)28-11-10-27-19(23)12-15-13-20(24)29-18-14-16(26-4)7-8-17(15)18/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyNXQNZRRFOZZNQM-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.65
Rot. Bonds10

About 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate

2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate (PubChem CID 118362293) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
PubChem CID118362293
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C22H28O7/c1-5-9-22(3,6-2)21(25)28-11-10-27-19(23)12-15-13-20(24)29-18-14-16(26-4)7-8-17(15)18/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyNXQNZRRFOZZNQM-UHFFFAOYSA-N
XLogP3.65
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
CID 88591831
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 7265351
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617757

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate (CID 118362293) is 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)OCCOC(=O)Cc1cc(=O)oc2cc(OC)ccc12.
What is the InChIKey of 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
The InChIKey is NXQNZRRFOZZNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-5-9-22(3,6-2)21(25)28-11-10-27-19(23)12-15-13-20(24)29-18-14-16(26-4)7-8-17(15)18/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate?
2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate has a molecular weight of 404.46 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 118362293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).