3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one

C21H20O6 — CID 7198745

IUPAC3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(OCC(C)=O)ccc3oc2=O)cc1OC
InChIInChI=1S/C21H20O6/c1-12(22)11-26-15-6-8-17-16(10-15)13(2)20(21(23)27-17)14-5-7-18(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3
InChIKeySGOUDXCIMWRURE-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.75
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one

3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one (PubChem CID 7198745) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
PubChem CID7198745
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(OCC(C)=O)ccc3oc2=O)cc1OC
InChIInChI=1S/C21H20O6/c1-12(22)11-26-15-6-8-17-16(10-15)13(2)20(21(23)27-17)14-5-7-18(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3
InChIKeySGOUDXCIMWRURE-UHFFFAOYSA-N
XLogP3.75
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397915
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one
CID 7295592

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one (CID 7198745) is 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one is COc1ccc(-c2c(C)c3cc(OCC(C)=O)ccc3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one?
The InChIKey is SGOUDXCIMWRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12(22)11-26-15-6-8-17-16(10-15)13(2)20(21(23)27-17)14-5-7-18(24-3)19(9-14)25-4/h5-10H,11H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one?
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one has a molecular weight of 368.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 7198745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).