[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate

C23H19F2NO3 — CID 2348290

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2NO3/c24-20-12-11-18(13-21(20)25)26-22(27)15-29-23(28)14-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19H,14-15H2,(H,26,27)
InChIKeyQVWLDCCGSCVYTL-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.67
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 2348290) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID2348290
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2NO3/c24-20-12-11-18(13-21(20)25)26-22(27)15-29-23(28)14-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19H,14-15H2,(H,26,27)
InChIKeyQVWLDCCGSCVYTL-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 2348290) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is QVWLDCCGSCVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c24-20-12-11-18(13-21(20)25)26-22(27)15-29-23(28)14-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,19H,14-15H2,(H,26,27).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 395.41 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 2348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).