[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate

C21H26FNO3 — CID 145346290

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate
SMILESC=C/C=C(\C=C)COC(=O)/C=C/c1ccc(N(CC)CCOC)c(F)c1
InChIInChI=1S/C21H26FNO3/c1-5-8-17(6-2)16-26-21(24)12-10-18-9-11-20(19(22)15-18)23(7-3)13-14-25-4/h5-6,8-12,15H,1-2,7,13-14,16H2,3-4H3/b12-10+,17-8+
InChIKeyTUPXMPSBZWJQIN-DIKASIRLSA-N
MW359.44 g/mol
LogP4.15
Rot. Bonds11

About [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate

[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate (PubChem CID 145346290) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate
PubChem CID145346290
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate
SMILESC=C/C=C(\C=C)COC(=O)/C=C/c1ccc(N(CC)CCOC)c(F)c1
InChIInChI=1S/C21H26FNO3/c1-5-8-17(6-2)16-26-21(24)12-10-18-9-11-20(19(22)15-18)23(7-3)13-14-25-4/h5-6,8-12,15H,1-2,7,13-14,16H2,3-4H3/b12-10+,17-8+
InChIKeyTUPXMPSBZWJQIN-DIKASIRLSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 764034
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 794523
4-[4-(dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one
CID 5388458
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
Glycine, N-ethyl-N-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester
CID 174709
(2-((2-Cyano-3-(4-(diethylamino)phenyl)-1-oxoallyl)oxy)ethyl)(3-((2-cyano-3-(4-(diethylamino)phenyl)-1-oxoallyl)oxy)propyl)dimethylammonium chloride
CID 6441372
Ethyl 2-cyano-3-[4-(4-methyl-1-piperazinyl)phenyl]acrylate
CID 1932201
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720
Mcaad-3
CID 168286603
Ethyl 2-Cyano-3-[4-(dimethylamino)phenyl]acrylate
CID 668189
ethyl (2Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 1550954

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate (CID 145346290) is [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate is C=C/C=C(\C=C)COC(=O)/C=C/c1ccc(N(CC)CCOC)c(F)c1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate?
The InChIKey is TUPXMPSBZWJQIN-DIKASIRLSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-5-8-17(6-2)16-26-21(24)12-10-18-9-11-20(19(22)15-18)23(7-3)13-14-25-4/h5-6,8-12,15H,1-2,7,13-14,16H2,3-4H3/b12-10+,17-8+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate?
[(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate has a molecular weight of 359.44 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] (E)-3-[4-[ethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 145346290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).