methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate

C22H26FNO2 — CID 144754828

IUPACmethyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate
SMILESC=C/C(CN(C=C)/C(=C\CC)C(=O)OC)=C(\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2/c1-6-10-20(18-12-14-19(23)15-13-18)17(8-3)16-24(9-4)21(11-7-2)22(25)26-5/h6,8-15H,3-4,7,16H2,1-2,5H3/b10-6-,20-17-,21-11-
InChIKeyZBPIFVPTBGYBET-WSUMNSDISA-N
MW355.45 g/mol
LogP5.25
Rot. Bonds9

About methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate

methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate (PubChem CID 144754828) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate
PubChem CID144754828
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Namemethyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate
SMILESC=C/C(CN(C=C)/C(=C\CC)C(=O)OC)=C(\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO2/c1-6-10-20(18-12-14-19(23)15-13-18)17(8-3)16-24(9-4)21(11-7-2)22(25)26-5/h6,8-15H,3-4,7,16H2,1-2,5H3/b10-6-,20-17-,21-11-
InChIKeyZBPIFVPTBGYBET-WSUMNSDISA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate?
The IUPAC name of methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate (CID 144754828) is methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate?
The canonical SMILES for methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate is C=C/C(CN(C=C)/C(=C\CC)C(=O)OC)=C(\C=C/C)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate?
The InChIKey is ZBPIFVPTBGYBET-WSUMNSDISA-N. The full InChI is InChI=1S/C22H26FNO2/c1-6-10-20(18-12-14-19(23)15-13-18)17(8-3)16-24(9-4)21(11-7-2)22(25)26-5/h6,8-15H,3-4,7,16H2,1-2,5H3/b10-6-,20-17-,21-11-.
What are the key properties of methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate?
methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate has a molecular weight of 355.45 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[ethenyl-[(2Z,4Z)-2-ethenyl-3-(4-fluorophenyl)hexa-2,4-dienyl]amino]pent-2-enoate is sourced from PubChem (CID 144754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).