7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one

C22H22O3 — CID 166685978

IUPAC7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one
SMILESC=COc1ccc2cc(-c3cc(C(C)C)ccc3CC)c(=O)oc2c1
InChIInChI=1S/C22H22O3/c1-5-15-7-8-16(14(3)4)11-19(15)20-12-17-9-10-18(24-6-2)13-21(17)25-22(20)23/h6-14H,2,5H2,1,3-4H3
InChIKeyTVJSTIAWBJLQTM-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.67
Rot. Bonds5

About 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one

7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one (PubChem CID 166685978) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one
PubChem CID166685978
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one
SMILESC=COc1ccc2cc(-c3cc(C(C)C)ccc3CC)c(=O)oc2c1
InChIInChI=1S/C22H22O3/c1-5-15-7-8-16(14(3)4)11-19(15)20-12-17-9-10-18(24-6-2)13-21(17)25-22(20)23/h6-14H,2,5H2,1,3-4H3
InChIKeyTVJSTIAWBJLQTM-UHFFFAOYSA-N
XLogP5.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one?
The IUPAC name of 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one (CID 166685978) is 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one.
What is the SMILES notation for 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one?
The canonical SMILES for 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one is C=COc1ccc2cc(-c3cc(C(C)C)ccc3CC)c(=O)oc2c1.
What is the InChIKey of 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one?
The InChIKey is TVJSTIAWBJLQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-5-15-7-8-16(14(3)4)11-19(15)20-12-17-9-10-18(24-6-2)13-21(17)25-22(20)23/h6-14H,2,5H2,1,3-4H3.
What are the key properties of 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one?
7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one has a molecular weight of 334.42 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one is sourced from PubChem (CID 166685978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).