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

C25H24FNO2 — CID 166444880

IUPACmethyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(c1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H24FNO2/c1-3-18-25(24(28)29-2,21-14-16-22(26)17-15-21)27(23-12-8-5-9-13-23)19-20-10-6-4-7-11-20/h3-17H,1,18-19H2,2H3
InChIKeyBSCLGXNOPINCOX-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.48
Rot. Bonds8

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

methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate (PubChem CID 166444880) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate
PubChem CID166444880
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Namemethyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(c1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H24FNO2/c1-3-18-25(24(28)29-2,21-14-16-22(26)17-15-21)27(23-12-8-5-9-13-23)19-20-10-6-4-7-11-20/h3-17H,1,18-19H2,2H3
InChIKeyBSCLGXNOPINCOX-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.48
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-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate?
The IUPAC name of methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate (CID 166444880) is methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate?
The canonical SMILES for methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate is C=CCC(C(=O)OC)(c1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate?
The InChIKey is BSCLGXNOPINCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-3-18-25(24(28)29-2,21-14-16-22(26)17-15-21)27(23-12-8-5-9-13-23)19-20-10-6-4-7-11-20/h3-17H,1,18-19H2,2H3.
What are the key properties of methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate?
methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate has a molecular weight of 389.47 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate is sourced from PubChem (CID 166444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).