methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate

C21H20O5 — CID 2939978

IUPACmethyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
SMILESCOC(=O)C(Oc1cc(C)cc2oc(=O)c(C)c(C)c12)c1ccccc1
InChIInChI=1S/C21H20O5/c1-12-10-16(18-13(2)14(3)20(22)26-17(18)11-12)25-19(21(23)24-4)15-8-6-5-7-9-15/h5-11,19H,1-4H3
InChIKeyAWAJDWSBAZMYBA-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate

methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate (PubChem CID 2939978) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
PubChem CID2939978
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namemethyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
SMILESCOC(=O)C(Oc1cc(C)cc2oc(=O)c(C)c(C)c12)c1ccccc1
InChIInChI=1S/C21H20O5/c1-12-10-16(18-13(2)14(3)20(22)26-17(18)11-12)25-19(21(23)24-4)15-8-6-5-7-9-15/h5-11,19H,1-4H3
InChIKeyAWAJDWSBAZMYBA-UHFFFAOYSA-N
XLogP4.01
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate?
The IUPAC name of methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate (CID 2939978) is methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate.
What is the SMILES notation for methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate?
The canonical SMILES for methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate is COC(=O)C(Oc1cc(C)cc2oc(=O)c(C)c(C)c12)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate?
The InChIKey is AWAJDWSBAZMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-12-10-16(18-13(2)14(3)20(22)26-17(18)11-12)25-19(21(23)24-4)15-8-6-5-7-9-15/h5-11,19H,1-4H3.
What are the key properties of methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate?
methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate has a molecular weight of 352.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate is sourced from PubChem (CID 2939978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).