2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

C21H22O4 — CID 166627035

IUPAC2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)cc1
InChIInChI=1S/C21H22O4/c1-14(2)10-11-24-17-8-9-18-19(22)13-20(25-21(18)12-17)15-4-6-16(23-3)7-5-15/h4-10,12,20H,11,13H2,1-3H3
InChIKeyNOXCFNVAAYFKKP-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.75
Rot. Bonds5

About 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one

2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (PubChem CID 166627035) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
PubChem CID166627035
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)cc1
InChIInChI=1S/C21H22O4/c1-14(2)10-11-24-17-8-9-18-19(22)13-20(25-21(18)12-17)15-4-6-16(23-3)7-5-15/h4-10,12,20H,11,13H2,1-3H3
InChIKeyNOXCFNVAAYFKKP-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (CID 166627035) is 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The InChIKey is NOXCFNVAAYFKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(2)10-11-24-17-8-9-18-19(22)13-20(25-21(18)12-17)15-4-6-16(23-3)7-5-15/h4-10,12,20H,11,13H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one has a molecular weight of 338.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166627035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).