2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate

C28H33FN2O4 — CID 162667431

IUPAC2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(=O)/C=C/C(=O)OCCN(C)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33FN2O4/c1-20-8-10-21(11-9-20)25(32)16-17-26(33)35-19-18-31(2)27(22-12-14-23(29)15-13-22)28(34)30-24-6-4-3-5-7-24/h8-17,24,27H,3-7,18-19H2,1-2H3,(H,30,34)/b17-16+
InChIKeyKLJFMKGGTCMJKN-WUKNDPDISA-N
MW480.58 g/mol
LogP4.54
Rot. Bonds10

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

2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate (PubChem CID 162667431) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
PubChem CID162667431
Molecular FormulaC28H33FN2O4
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(=O)/C=C/C(=O)OCCN(C)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33FN2O4/c1-20-8-10-21(11-9-20)25(32)16-17-26(33)35-19-18-31(2)27(22-12-14-23(29)15-13-22)28(34)30-24-6-4-3-5-7-24/h8-17,24,27H,3-7,18-19H2,1-2H3,(H,30,34)/b17-16+
InChIKeyKLJFMKGGTCMJKN-WUKNDPDISA-N
XLogP4.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.54
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-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate (CID 162667431) is 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate is Cc1ccc(C(=O)/C=C/C(=O)OCCN(C)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is KLJFMKGGTCMJKN-WUKNDPDISA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-20-8-10-21(11-9-20)25(32)16-17-26(33)35-19-18-31(2)27(22-12-14-23(29)15-13-22)28(34)30-24-6-4-3-5-7-24/h8-17,24,27H,3-7,18-19H2,1-2H3,(H,30,34)/b17-16+.
What are the key properties of 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 480.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).