2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C25H28F2N2O4 — CID 162644830

IUPAC2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccccc1F
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)28-24(32)23(19-7-5-6-8-20(19)27)29(4)15-16-33-22(31)14-13-21(30)17-9-11-18(26)12-10-17/h5-14,23H,15-16H2,1-4H3,(H,28,32)/b14-13+
InChIKeyUPYOSHFKFXBBIV-BUHFOSPRSA-N
MW458.51 g/mol
LogP3.83
Rot. Bonds9

About 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 162644830) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID162644830
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccccc1F
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)28-24(32)23(19-7-5-6-8-20(19)27)29(4)15-16-33-22(31)14-13-21(30)17-9-11-18(26)12-10-17/h5-14,23H,15-16H2,1-4H3,(H,28,32)/b14-13+
InChIKeyUPYOSHFKFXBBIV-BUHFOSPRSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 162644830) is 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccccc1F.
What is the InChIKey of 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is UPYOSHFKFXBBIV-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-25(2,3)28-24(32)23(19-7-5-6-8-20(19)27)29(4)15-16-33-22(31)14-13-21(30)17-9-11-18(26)12-10-17/h5-14,23H,15-16H2,1-4H3,(H,28,32)/b14-13+.
What are the key properties of 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 458.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162644830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).