1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one

C26H34FNO2 — CID 54377297

IUPAC1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)C=CC=C(C)CCC=C(C)C)cc1F
InChIInChI=1S/C26H34FNO2/c1-6-17-28(5)18-7-8-19-30-26-16-15-23(20-24(26)27)25(29)14-10-13-22(4)12-9-11-21(2)3/h6-8,10-11,13-16,20H,1,9,12,17-19H2,2-5H3
InChIKeyUXKULWUWWGIIQL-UHFFFAOYSA-N
MW411.56 g/mol
LogP6.31
Rot. Bonds13

About 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one

1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one (PubChem CID 54377297) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one
PubChem CID54377297
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one
SMILESC=CCN(C)CC=CCOc1ccc(C(=O)C=CC=C(C)CCC=C(C)C)cc1F
InChIInChI=1S/C26H34FNO2/c1-6-17-28(5)18-7-8-19-30-26-16-15-23(20-24(26)27)25(29)14-10-13-22(4)12-9-11-21(2)3/h6-8,10-11,13-16,20H,1,9,12,17-19H2,2-5H3
InChIKeyUXKULWUWWGIIQL-UHFFFAOYSA-N
XLogP6.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one (CID 54377297) is 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one is C=CCN(C)CC=CCOc1ccc(C(=O)C=CC=C(C)CCC=C(C)C)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one?
The InChIKey is UXKULWUWWGIIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-6-17-28(5)18-7-8-19-30-26-16-15-23(20-24(26)27)25(29)14-10-13-22(4)12-9-11-21(2)3/h6-8,10-11,13-16,20H,1,9,12,17-19H2,2-5H3.
What are the key properties of 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one?
1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one has a molecular weight of 411.56 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one is sourced from PubChem (CID 54377297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).