[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C22H22FNO5 — CID 24980642

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO5/c1-2-28-20(26)14-24(18-10-8-17(23)9-11-18)19(25)15-29-21(27)22(12-13-22)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChIKeySSGXTWBGAJVNHO-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.00
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 24980642) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID24980642
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO5/c1-2-28-20(26)14-24(18-10-8-17(23)9-11-18)19(25)15-29-21(27)22(12-13-22)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChIKeySSGXTWBGAJVNHO-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 24980642) is [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is CCOC(=O)CN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is SSGXTWBGAJVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-2-28-20(26)14-24(18-10-8-17(23)9-11-18)19(25)15-29-21(27)22(12-13-22)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 24980642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).