2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C27H33FN2O4 — CID 162654418

IUPAC2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C27H33FN2O4/c1-6-30(25(26(33)29-27(3,4)5)21-9-7-8-19(2)18-21)16-17-34-24(32)15-14-23(31)20-10-12-22(28)13-11-20/h7-15,18,25H,6,16-17H2,1-5H3,(H,29,33)/b15-14+
InChIKeyISQIHGOFCXLDAB-CCEZHUSRSA-N
MW468.57 g/mol
LogP4.39
Rot. Bonds10

About 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 162654418) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID162654418
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C27H33FN2O4/c1-6-30(25(26(33)29-27(3,4)5)21-9-7-8-19(2)18-21)16-17-34-24(32)15-14-23(31)20-10-12-22(28)13-11-20/h7-15,18,25H,6,16-17H2,1-5H3,(H,29,33)/b15-14+
InChIKeyISQIHGOFCXLDAB-CCEZHUSRSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.39
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-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 162654418) is 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is CCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is ISQIHGOFCXLDAB-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-6-30(25(26(33)29-27(3,4)5)21-9-7-8-19(2)18-21)16-17-34-24(32)15-14-23(31)20-10-12-22(28)13-11-20/h7-15,18,25H,6,16-17H2,1-5H3,(H,29,33)/b15-14+.
What are the key properties of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 468.57 g/mol, XLogP of 4.39, 10 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-(3-methylphenyl)-2-oxoethyl]-ethylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162654418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).