3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one

C21H20O5 — CID 1424965

IUPAC3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
SMILESC=C(C)COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-13(2)12-25-16-7-5-15-9-17(21(22)26-19(15)11-16)14-6-8-18(23-3)20(10-14)24-4/h5-11H,1,12H2,2-4H3
InChIKeyBBBDBEKMCJAACQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.43
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one

3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one (PubChem CID 1424965) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
PubChem CID1424965
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
SMILESC=C(C)COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-13(2)12-25-16-7-5-15-9-17(21(22)26-19(15)11-16)14-6-8-18(23-3)20(10-14)24-4/h5-11H,1,12H2,2-4H3
InChIKeyBBBDBEKMCJAACQ-UHFFFAOYSA-N
XLogP4.43
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
CID 2064308
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 4966436
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one (CID 1424965) is 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one is C=C(C)COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one?
The InChIKey is BBBDBEKMCJAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13(2)12-25-16-7-5-15-9-17(21(22)26-19(15)11-16)14-6-8-18(23-3)20(10-14)24-4/h5-11H,1,12H2,2-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one has a molecular weight of 352.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one is sourced from PubChem (CID 1424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).