butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate

C17H20O5 — CID 40545622

IUPACbutyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCCCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1
InChIInChI=1S/C17H20O5/c1-3-5-8-20-17(19)11-21-13-6-7-14-12(4-2)9-16(18)22-15(14)10-13/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyPDQSURVOCCUIOR-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.08
Rot. Bonds7

About butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate

butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 40545622) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namebutyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID40545622
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namebutyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCCCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1
InChIInChI=1S/C17H20O5/c1-3-5-8-20-17(19)11-21-13-6-7-14-12(4-2)9-16(18)22-15(14)10-13/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyPDQSURVOCCUIOR-UHFFFAOYSA-N
XLogP3.08
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-amino-7-butoxychromen-2-one
CID 175494716
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
(4-ethyl-2-oxochromen-7-yl) 2-(3-fluorophenoxy)acetate
CID 8879849
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(propylcarbamoyl)acetamide
CID 41402767
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate (CID 40545622) is butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate is CCCCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1.
What is the InChIKey of butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is PDQSURVOCCUIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-5-8-20-17(19)11-21-13-6-7-14-12(4-2)9-16(18)22-15(14)10-13/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 304.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 40545622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).