methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate

C19H20FNO2 — CID 146169616

IUPACmethyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
SMILESC=CCC(C(=O)OC)(c1ccccc1F)N(C)c1ccccc1
InChIInChI=1S/C19H20FNO2/c1-4-14-19(18(22)23-3,16-12-8-9-13-17(16)20)21(2)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3
InChIKeyVVLRSZQAFWNVJC-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.91
Rot. Bonds6

About methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate

methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate (PubChem CID 146169616) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
PubChem CID146169616
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
SMILESC=CCC(C(=O)OC)(c1ccccc1F)N(C)c1ccccc1
InChIInChI=1S/C19H20FNO2/c1-4-14-19(18(22)23-3,16-12-8-9-13-17(16)20)21(2)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3
InChIKeyVVLRSZQAFWNVJC-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate?
The IUPAC name of methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate (CID 146169616) is methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate is C=CCC(C(=O)OC)(c1ccccc1F)N(C)c1ccccc1.
What is the InChIKey of methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate?
The InChIKey is VVLRSZQAFWNVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-4-14-19(18(22)23-3,16-12-8-9-13-17(16)20)21(2)15-10-6-5-7-11-15/h4-13H,1,14H2,2-3H3.
What are the key properties of methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate?
methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate 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-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate is sourced from PubChem (CID 146169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).