2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide

C21H26FNO2 — CID 123294759

IUPAC2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide
SMILESC=CC(C#CC(C=C)=CC(=C)F)=CC=C(C(=O)NCCO)C(C)CC
InChIInChI=1S/C21H26FNO2/c1-6-16(4)20(21(25)23-13-14-24)12-11-18(7-2)9-10-19(8-3)15-17(5)22/h7-8,11-12,15-16,24H,2-3,5-6,13-14H2,1,4H3,(H,23,25)
InChIKeyVZMVAXRHVYGMIS-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.78
Rot. Bonds9

About 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide

2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide (PubChem CID 123294759) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide.

Molecular Properties

Compound Name2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide
PubChem CID123294759
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide
SMILESC=CC(C#CC(C=C)=CC(=C)F)=CC=C(C(=O)NCCO)C(C)CC
InChIInChI=1S/C21H26FNO2/c1-6-16(4)20(21(25)23-13-14-24)12-11-18(7-2)9-10-19(8-3)15-17(5)22/h7-8,11-12,15-16,24H,2-3,5-6,13-14H2,1,4H3,(H,23,25)
InChIKeyVZMVAXRHVYGMIS-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide?
The IUPAC name of 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide (CID 123294759) is 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide.
What is the SMILES notation for 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide?
The canonical SMILES for 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide is C=CC(C#CC(C=C)=CC(=C)F)=CC=C(C(=O)NCCO)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide?
The InChIKey is VZMVAXRHVYGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-6-16(4)20(21(25)23-13-14-24)12-11-18(7-2)9-10-19(8-3)15-17(5)22/h7-8,11-12,15-16,24H,2-3,5-6,13-14H2,1,4H3,(H,23,25).
What are the key properties of 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide?
2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide has a molecular weight of 343.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5,8-bis(ethenyl)-10-fluoro-N-(2-hydroxyethyl)undeca-2,4,8,10-tetraen-6-ynamide is sourced from PubChem (CID 123294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).