methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate

C19H20FNO2 — CID 141403349

IUPACmethyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate
SMILESCOC(=O)C(=Cc1ccccc1)CCN(C)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO2/c1-21(18-10-8-17(20)9-11-18)13-12-16(19(22)23-2)14-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyIXHVRXVNSVUCHX-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate

methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate (PubChem CID 141403349) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate
PubChem CID141403349
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate
SMILESCOC(=O)C(=Cc1ccccc1)CCN(C)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO2/c1-21(18-10-8-17(20)9-11-18)13-12-16(19(22)23-2)14-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyIXHVRXVNSVUCHX-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.91
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

(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-({4-[(E)-2-(2,6-Difluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 10906872
(E)-3-[3-({4-[(E)-2-(4-Fluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 11059537
(E)-3-[3-(Cyclohexanecarbonyl-methyl-amino)-phenyl]-acrylic acid methyl ester
CID 11012074
(E)-3-[3-(Benzyl-cyclohexanecarbonyl-amino)-phenyl]-acrylic acid methyl ester
CID 11100907
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
Methyl 4-(dimethylamino)cinnamate
CID 6440195
1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis[(4-methylphenyl)amino]-, 1,4-dimethyl ester
CID 117114
1,3-Propanediamine, N-benzyl-N',N'-dimethyl-N-phenyl-, fumarate
CID 6447782
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate?
The IUPAC name of methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate (CID 141403349) is methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate.
What is the SMILES notation for methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate?
The canonical SMILES for methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate is COC(=O)C(=Cc1ccccc1)CCN(C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate?
The InChIKey is IXHVRXVNSVUCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-21(18-10-8-17(20)9-11-18)13-12-16(19(22)23-2)14-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate?
methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate has a molecular weight of 313.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate is sourced from PubChem (CID 141403349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).