ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide

C25H32FNO2 — CID 143656559

IUPACethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide
SMILESC=Cc1ccc(/C(=C/C)CC(c2ccccc2F)N(C)C(C)=O)cc1OC.CC
InChIInChI=1S/C23H26FNO2.C2H6/c1-6-17-12-13-19(15-23(17)27-5)18(7-2)14-22(25(4)16(3)26)20-10-8-9-11-21(20)24;1-2/h6-13,15,22H,1,14H2,2-5H3;1-2H3/b18-7+;
InChIKeyQLRLKGGUAOGTJO-CWSPIBBISA-N
MW397.53 g/mol
LogP6.52
Rot. Bonds7

About ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide

ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide (PubChem CID 143656559) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide.

Molecular Properties

Compound Nameethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide
PubChem CID143656559
Molecular FormulaC25H32FNO2
Molecular Weight397.53 g/mol
Exact Mass397.24
IUPAC Nameethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide
SMILESC=Cc1ccc(/C(=C/C)CC(c2ccccc2F)N(C)C(C)=O)cc1OC.CC
InChIInChI=1S/C23H26FNO2.C2H6/c1-6-17-12-13-19(15-23(17)27-5)18(7-2)14-22(25(4)16(3)26)20-10-8-9-11-21(20)24;1-2/h6-13,15,22H,1,14H2,2-5H3;1-2H3/b18-7+;
InChIKeyQLRLKGGUAOGTJO-CWSPIBBISA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide?
The IUPAC name of ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide (CID 143656559) is ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide.
What is the SMILES notation for ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide?
The canonical SMILES for ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide is C=Cc1ccc(/C(=C/C)CC(c2ccccc2F)N(C)C(C)=O)cc1OC.CC.
What is the InChIKey of ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide?
The InChIKey is QLRLKGGUAOGTJO-CWSPIBBISA-N. The full InChI is InChI=1S/C23H26FNO2.C2H6/c1-6-17-12-13-19(15-23(17)27-5)18(7-2)14-22(25(4)16(3)26)20-10-8-9-11-21(20)24;1-2/h6-13,15,22H,1,14H2,2-5H3;1-2H3/b18-7+;.
What are the key properties of ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide?
ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide has a molecular weight of 397.53 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-3-(4-ethenyl-3-methoxyphenyl)-1-(2-fluorophenyl)pent-3-enyl]-N-methylacetamide is sourced from PubChem (CID 143656559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).