3-(2,6-diethylphenyl)-6-ethoxychromen-2-one

C21H22O3 — CID 146221068

IUPAC3-(2,6-diethylphenyl)-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)c(-c3c(CC)cccc3CC)cc2c1
InChIInChI=1S/C21H22O3/c1-4-14-8-7-9-15(5-2)20(14)18-13-16-12-17(23-6-3)10-11-19(16)24-21(18)22/h7-13H,4-6H2,1-3H3
InChIKeyYVBNVSHQWTVATK-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.98
Rot. Bonds5

About 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one

3-(2,6-diethylphenyl)-6-ethoxychromen-2-one (PubChem CID 146221068) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-6-ethoxychromen-2-one
PubChem CID146221068
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-(2,6-diethylphenyl)-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)c(-c3c(CC)cccc3CC)cc2c1
InChIInChI=1S/C21H22O3/c1-4-14-8-7-9-15(5-2)20(14)18-13-16-12-17(23-6-3)10-11-19(16)24-21(18)22/h7-13H,4-6H2,1-3H3
InChIKeyYVBNVSHQWTVATK-UHFFFAOYSA-N
XLogP4.98
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one?
The IUPAC name of 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one (CID 146221068) is 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one is CCOc1ccc2oc(=O)c(-c3c(CC)cccc3CC)cc2c1.
What is the InChIKey of 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one?
The InChIKey is YVBNVSHQWTVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-14-8-7-9-15(5-2)20(14)18-13-16-12-17(23-6-3)10-11-19(16)24-21(18)22/h7-13H,4-6H2,1-3H3.
What are the key properties of 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one?
3-(2,6-diethylphenyl)-6-ethoxychromen-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-6-ethoxychromen-2-one is sourced from PubChem (CID 146221068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).