methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate

C18H18FNO2 — CID 143384047

IUPACmethyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C)Cc2ccccc2)c1
InChIInChI=1S/C18H18FNO2/c1-20(13-14-6-4-3-5-7-14)17-11-15(10-16(19)12-17)8-9-18(21)22-2/h3-12H,13H2,1-2H3/b9-8+
InChIKeyPHZDBAQANDSGQJ-CMDGGOBGSA-N
MW299.35 g/mol
LogP3.65
Rot. Bonds5

About methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 143384047) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate
PubChem CID143384047
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Namemethyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C)Cc2ccccc2)c1
InChIInChI=1S/C18H18FNO2/c1-20(13-14-6-4-3-5-7-14)17-11-15(10-16(19)12-17)8-9-18(21)22-2/h3-12H,13H2,1-2H3/b9-8+
InChIKeyPHZDBAQANDSGQJ-CMDGGOBGSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.65
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

ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
CID 2323759
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(2-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 10097386
(E)-3-[3-({4-[(E)-2-(2-Fluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 10366850
(E)-3-[3-({4-[(E)-2-(3-Fluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 11037825
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(3-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11733774
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 10884439
(E)-3-[3-({4-[(E)-2-(2,6-Difluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 10906872
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(4-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11016535
(E)-3-[3-({4-[(E)-2-(4-Fluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 11059537
methyl (E)-3-[3-[[4-(4-methylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11069965
(E)-3-(3-{Isobutyryl-[4-((E)-styryl)-benzyl]-amino}-phenyl)-acrylic acid methyl ester
CID 11123056

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate (CID 143384047) is methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(C)Cc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is PHZDBAQANDSGQJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-20(13-14-6-4-3-5-7-14)17-11-15(10-16(19)12-17)8-9-18(21)22-2/h3-12H,13H2,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 299.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[benzyl(methyl)amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 143384047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).