3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide

C26H30F2N2O2 — CID 5142775

IUPAC3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCCCCCCCNC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C26H30F2N2O2/c27-23-13-7-21(8-14-23)11-17-25(31)29-19-5-3-1-2-4-6-20-30-26(32)18-12-22-9-15-24(28)16-10-22/h7-18H,1-6,19-20H2,(H,29,31)(H,30,32)
InChIKeyJSNOEISQZZGCJH-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.26
Rot. Bonds13

About 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide

3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide (PubChem CID 5142775) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
PubChem CID5142775
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCCCCCCCNC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C26H30F2N2O2/c27-23-13-7-21(8-14-23)11-17-25(31)29-19-5-3-1-2-4-6-20-30-26(32)18-12-22-9-15-24(28)16-10-22/h7-18H,1-6,19-20H2,(H,29,31)(H,30,32)
InChIKeyJSNOEISQZZGCJH-UHFFFAOYSA-N
XLogP5.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 99998398
3-(4-fluorophenyl)-N-[4-(2-oxo-1-pyridinyl)butyl]prop-2-enamide
CID 103598831
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-N-[2-(cyclopropylamino)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 55100390
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
CID 11045649

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide (CID 5142775) is 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCCCCCCCCNC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide?
The InChIKey is JSNOEISQZZGCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c27-23-13-7-21(8-14-23)11-17-25(31)29-19-5-3-1-2-4-6-20-30-26(32)18-12-22-9-15-24(28)16-10-22/h7-18H,1-6,19-20H2,(H,29,31)(H,30,32).
What are the key properties of 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide is sourced from PubChem (CID 5142775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).