[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C23H27FN2O4 — CID 2434380

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCN(c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C23H27FN2O4/c1-4-26(16(2)3)20-11-9-19(10-12-20)25-22(28)15-30-23(29)14-13-21(27)17-5-7-18(24)8-6-17/h5-12,16H,4,13-15H2,1-3H3,(H,25,28)
InChIKeyDGEAVQFKISCVKU-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.21
Rot. Bonds10

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2434380) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2434380
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCN(c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C23H27FN2O4/c1-4-26(16(2)3)20-11-9-19(10-12-20)25-22(28)15-30-23(29)14-13-21(27)17-5-7-18(24)8-6-17/h5-12,16H,4,13-15H2,1-3H3,(H,25,28)
InChIKeyDGEAVQFKISCVKU-UHFFFAOYSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2434380) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CCN(c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is DGEAVQFKISCVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-26(16(2)3)20-11-9-19(10-12-20)25-22(28)15-30-23(29)14-13-21(27)17-5-7-18(24)8-6-17/h5-12,16H,4,13-15H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 414.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2434380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).