5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one

C21H20O4 — CID 1413433

IUPAC5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one
SMILESCC(=O)COc1c(-c2ccc(C)cc2)oc2cc(C)cc(C)c2c1=O
InChIInChI=1S/C21H20O4/c1-12-5-7-16(8-6-12)20-21(24-11-15(4)22)19(23)18-14(3)9-13(2)10-17(18)25-20/h5-10H,11H2,1-4H3
InChIKeyMYNMRCUJAIPADP-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.35
Rot. Bonds4

About 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one

5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one (PubChem CID 1413433) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one
PubChem CID1413433
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one
SMILESCC(=O)COc1c(-c2ccc(C)cc2)oc2cc(C)cc(C)c2c1=O
InChIInChI=1S/C21H20O4/c1-12-5-7-16(8-6-12)20-21(24-11-15(4)22)19(23)18-14(3)9-13(2)10-17(18)25-20/h5-10H,11H2,1-4H3
InChIKeyMYNMRCUJAIPADP-UHFFFAOYSA-N
XLogP4.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one?
The IUPAC name of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one (CID 1413433) is 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one.
What is the SMILES notation for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one?
The canonical SMILES for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one is CC(=O)COc1c(-c2ccc(C)cc2)oc2cc(C)cc(C)c2c1=O.
What is the InChIKey of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one?
The InChIKey is MYNMRCUJAIPADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-12-5-7-16(8-6-12)20-21(24-11-15(4)22)19(23)18-14(3)9-13(2)10-17(18)25-20/h5-10H,11H2,1-4H3.
What are the key properties of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one?
5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one has a molecular weight of 336.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one is sourced from PubChem (CID 1413433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).