[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate

C23H19BrFNO3 — CID 2338288

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H19BrFNO3/c24-18-11-12-21(20(25)13-18)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)
InChIKeyCIHOITLZCDPXHF-UHFFFAOYSA-N
MW456.31 g/mol
LogP5.29
Rot. Bonds7

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 2338288) has the molecular formula C23H19BrFNO3 and a molecular weight of 456.31 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID2338288
Molecular FormulaC23H19BrFNO3
Molecular Weight456.31 g/mol
Exact Mass455.05
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C23H19BrFNO3/c24-18-11-12-21(20(25)13-18)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)
InChIKeyCIHOITLZCDPXHF-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 2338288) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is CIHOITLZCDPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO3/c24-18-11-12-21(20(25)13-18)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-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 456.31 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 2338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).