methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate

C21H20O6 — CID 5172607

IUPACmethyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1c(-c2ccc(OC)cc2)oc2cc(C)ccc2c1=O
InChIInChI=1S/C21H20O6/c1-12-5-10-16-17(11-12)27-19(14-6-8-15(24-3)9-7-14)20(18(16)22)26-13(2)21(23)25-4/h5-11,13H,1-4H3
InChIKeyLBZCZEZUIVZNFJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate

methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate (PubChem CID 5172607) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
PubChem CID5172607
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1c(-c2ccc(OC)cc2)oc2cc(C)ccc2c1=O
InChIInChI=1S/C21H20O6/c1-12-5-10-16-17(11-12)27-19(14-6-8-15(24-3)9-7-14)20(18(16)22)26-13(2)21(23)25-4/h5-11,13H,1-4H3
InChIKeyLBZCZEZUIVZNFJ-UHFFFAOYSA-N
XLogP3.72
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate (CID 5172607) is methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate is COC(=O)C(C)Oc1c(-c2ccc(OC)cc2)oc2cc(C)ccc2c1=O.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The InChIKey is LBZCZEZUIVZNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-12-5-10-16-17(11-12)27-19(14-6-8-15(24-3)9-7-14)20(18(16)22)26-13(2)21(23)25-4/h5-11,13H,1-4H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate has a molecular weight of 368.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate is sourced from PubChem (CID 5172607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).