methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate

C20H20FNO3 — CID 51267119

IUPACmethyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3/c1-14(16-9-11-18(21)12-10-16)22(2)19(23)13-6-15-4-7-17(8-5-15)20(24)25-3/h4-14H,1-3H3/b13-6+
InChIKeyZNGGTLVNQLQSIV-AWNIVKPZSA-N
MW341.38 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 51267119) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID51267119
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FNO3/c1-14(16-9-11-18(21)12-10-16)22(2)19(23)13-6-15-4-7-17(8-5-15)20(24)25-3/h4-14H,1-3H3/b13-6+
InChIKeyZNGGTLVNQLQSIV-AWNIVKPZSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[1-(2-methoxyphenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 55593954
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
CID 75535915
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636
CID 170307924
CID 170307924
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
N-[1-(4-fluorophenyl)ethyl]-N-methyl-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 91942831
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate (CID 51267119) is methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N(C)C(C)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZNGGTLVNQLQSIV-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-14(16-9-11-18(21)12-10-16)22(2)19(23)13-6-15-4-7-17(8-5-15)20(24)25-3/h4-14H,1-3H3/b13-6+.
What are the key properties of methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 341.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 51267119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).