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

C22H24O5 — CID 166628348

IUPAC2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)c(OC)c1
InChIInChI=1S/C22H24O5/c1-14(2)9-10-26-16-6-7-17-19(23)13-22(27-21(17)12-16)18-8-5-15(24-3)11-20(18)25-4/h5-9,11-12,22H,10,13H2,1-4H3
InChIKeyKHVIKPIDTOJTHV-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.76
Rot. Bonds6

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

2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (PubChem CID 166628348) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
PubChem CID166628348
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)c(OC)c1
InChIInChI=1S/C22H24O5/c1-14(2)9-10-26-16-6-7-17-19(23)13-22(27-21(17)12-16)18-8-5-15(24-3)11-20(18)25-4/h5-9,11-12,22H,10,13H2,1-4H3
InChIKeyKHVIKPIDTOJTHV-UHFFFAOYSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one (CID 166628348) is 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
The InChIKey is KHVIKPIDTOJTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(2)9-10-26-16-6-7-17-19(23)13-22(27-21(17)12-16)18-8-5-15(24-3)11-20(18)25-4/h5-9,11-12,22H,10,13H2,1-4H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one?
2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one has a molecular weight of 368.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166628348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).