2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide

C26H34F3NO — CID 123350483

IUPAC2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(F)=C(C(=O)NC1(C)C=CC(CC(C)=C(F)C=C(F)C(C)C)=CC1)C(C)=CC
InChIInChI=1S/C26H34F3NO/c1-9-18(6)23(24(29)17(4)5)25(31)30-26(8)12-10-20(11-13-26)14-19(7)22(28)15-21(27)16(2)3/h9-12,15-16H,4,13-14H2,1-3,5-8H3,(H,30,31)
InChIKeyXFWQYLHVFIFRPP-UHFFFAOYSA-N
MW433.56 g/mol
LogP7.66
Rot. Bonds8

About 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide

2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide (PubChem CID 123350483) has the molecular formula C26H34F3NO and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide
PubChem CID123350483
Molecular FormulaC26H34F3NO
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(F)=C(C(=O)NC1(C)C=CC(CC(C)=C(F)C=C(F)C(C)C)=CC1)C(C)=CC
InChIInChI=1S/C26H34F3NO/c1-9-18(6)23(24(29)17(4)5)25(31)30-26(8)12-10-20(11-13-26)14-19(7)22(28)15-21(27)16(2)3/h9-12,15-16H,4,13-14H2,1-3,5-8H3,(H,30,31)
InChIKeyXFWQYLHVFIFRPP-UHFFFAOYSA-N
XLogP7.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide?
The IUPAC name of 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide (CID 123350483) is 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide.
What is the SMILES notation for 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide?
The canonical SMILES for 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide is C=C(C)C(F)=C(C(=O)NC1(C)C=CC(CC(C)=C(F)C=C(F)C(C)C)=CC1)C(C)=CC.
What is the InChIKey of 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide?
The InChIKey is XFWQYLHVFIFRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO/c1-9-18(6)23(24(29)17(4)5)25(31)30-26(8)12-10-20(11-13-26)14-19(7)22(28)15-21(27)16(2)3/h9-12,15-16H,4,13-14H2,1-3,5-8H3,(H,30,31).
What are the key properties of 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide?
2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide has a molecular weight of 433.56 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-en-2-yl-N-[4-(3,5-difluoro-2,6-dimethylhepta-2,4-dienyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-fluoro-4-methylpenta-2,4-dienamide is sourced from PubChem (CID 123350483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).