ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate

C21H18F2O4 — CID 122218940

IUPACethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)C(F)(F)c1c(-c2ccc(C)cc2)c2cc(C)ccc2oc1=O
InChIInChI=1S/C21H18F2O4/c1-4-26-20(25)21(22,23)18-17(14-8-5-12(2)6-9-14)15-11-13(3)7-10-16(15)27-19(18)24/h5-11H,4H2,1-3H3
InChIKeyJSLASTVEBYERDU-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.73
Rot. Bonds4

About ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate

ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate (PubChem CID 122218940) has the molecular formula C21H18F2O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
PubChem CID122218940
Molecular FormulaC21H18F2O4
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Nameethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
SMILESCCOC(=O)C(F)(F)c1c(-c2ccc(C)cc2)c2cc(C)ccc2oc1=O
InChIInChI=1S/C21H18F2O4/c1-4-26-20(25)21(22,23)18-17(14-8-5-12(2)6-9-14)15-11-13(3)7-10-16(15)27-19(18)24/h5-11H,4H2,1-3H3
InChIKeyJSLASTVEBYERDU-UHFFFAOYSA-N
XLogP4.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate (CID 122218940) is ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate is CCOC(=O)C(F)(F)c1c(-c2ccc(C)cc2)c2cc(C)ccc2oc1=O.
What is the InChIKey of ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate?
The InChIKey is JSLASTVEBYERDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O4/c1-4-26-20(25)21(22,23)18-17(14-8-5-12(2)6-9-14)15-11-13(3)7-10-16(15)27-19(18)24/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate?
ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate has a molecular weight of 372.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 122218940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).