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

C18H21FN2O4 — CID 118517995

IUPACprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate
SMILESC=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)NC
InChIInChI=1S/C18H21FN2O4/c1-3-12-25-18(24)9-8-17(23)21(13-16(22)20-2)11-10-14-4-6-15(19)7-5-14/h3-9H,1,10-13H2,2H3,(H,20,22)/b9-8-
InChIKeyDOILANFIJIZFPP-HJWRWDBZSA-N
MW348.37 g/mol
LogP1.23
Rot. Bonds9

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

prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate (PubChem CID 118517995) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate
PubChem CID118517995
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Nameprop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate
SMILESC=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)NC
InChIInChI=1S/C18H21FN2O4/c1-3-12-25-18(24)9-8-17(23)21(13-16(22)20-2)11-10-14-4-6-15(19)7-5-14/h3-9H,1,10-13H2,2H3,(H,20,22)/b9-8-
InChIKeyDOILANFIJIZFPP-HJWRWDBZSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate?
The IUPAC name of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate (CID 118517995) is prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate is C=CCOC(=O)/C=C\C(=O)N(CCc1ccc(F)cc1)CC(=O)NC.
What is the InChIKey of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate?
The InChIKey is DOILANFIJIZFPP-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-3-12-25-18(24)9-8-17(23)21(13-16(22)20-2)11-10-14-4-6-15(19)7-5-14/h3-9H,1,10-13H2,2H3,(H,20,22)/b9-8-.
What are the key properties of prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate?
prop-2-enyl (Z)-4-[2-(4-fluorophenyl)ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate has a molecular weight of 348.37 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 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-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 118517995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).