prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate

C19H22FNO4 — CID 58326598

IUPACprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate
SMILESC=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)CC
InChIInChI=1S/C19H22FNO4/c1-3-13-25-19(24)10-9-18(23)21(14-17(22)4-2)12-11-15-5-7-16(20)8-6-15/h3,5-10H,1,4,11-14H2,2H3/b10-9-
InChIKeyXHEPKRJAQXNAIS-KTKRTIGZSA-N
MW347.39 g/mol
LogP2.46
Rot. Bonds10

About prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate

prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate (PubChem CID 58326598) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate
PubChem CID58326598
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Nameprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate
SMILESC=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)CC
InChIInChI=1S/C19H22FNO4/c1-3-13-25-19(24)10-9-18(23)21(14-17(22)4-2)12-11-15-5-7-16(20)8-6-15/h3,5-10H,1,4,11-14H2,2H3/b10-9-
InChIKeyXHEPKRJAQXNAIS-KTKRTIGZSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate?
The IUPAC name of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate (CID 58326598) is prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate is C=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)CC.
What is the InChIKey of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate?
The InChIKey is XHEPKRJAQXNAIS-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-3-13-25-19(24)10-9-18(23)21(14-17(22)4-2)12-11-15-5-7-16(20)8-6-15/h3,5-10H,1,4,11-14H2,2H3/b10-9-.
What are the key properties of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate?
prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate has a molecular weight of 347.39 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-(2-oxobutyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 58326598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).