5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene

C26H34F2O — CID 174476099

IUPAC5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F
InChIInChI=1S/C26H34F2O/c1-3-4-5-6-7-8-9-10-14-20-26(28)21-19-23(24(29-2)25(26)27)18-17-22-15-12-11-13-16-22/h11-13,15-16,19,21,25H,3-10,14,20H2,1-2H3
InChIKeyHYAKAXWFTCJWPL-UHFFFAOYSA-N
MW400.55 g/mol
LogP7.48
Rot. Bonds11

About 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene

5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene (PubChem CID 174476099) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene
PubChem CID174476099
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F
InChIInChI=1S/C26H34F2O/c1-3-4-5-6-7-8-9-10-14-20-26(28)21-19-23(24(29-2)25(26)27)18-17-22-15-12-11-13-16-22/h11-13,15-16,19,21,25H,3-10,14,20H2,1-2H3
InChIKeyHYAKAXWFTCJWPL-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-5,6-difluoro-1-methoxy-2-(2-phenylethynyl)cyclohexa-1,3-diene
CID 174476086
ethane;non-1-ynylbenzene
CID 143616673
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
tridec-1-ynylbenzene
CID 19991064
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
1-[(2S)-2-methoxyoctoxy]-4-(2-phenylethynyl)benzene
CID 102036494
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
9-butoxy-9-(2-phenylethynyl)fluorene
CID 153436010

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene (CID 174476099) is 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene is CCCCCCCCCCCC1(F)C=CC(C#Cc2ccccc2)=C(OC)C1F.
What is the InChIKey of 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene?
The InChIKey is HYAKAXWFTCJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O/c1-3-4-5-6-7-8-9-10-14-20-26(28)21-19-23(24(29-2)25(26)27)18-17-22-15-12-11-13-16-22/h11-13,15-16,19,21,25H,3-10,14,20H2,1-2H3.
What are the key properties of 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene?
5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene has a molecular weight of 400.55 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-methoxy-2-(2-phenylethynyl)-5-undecylcyclohexa-1,3-diene is sourced from PubChem (CID 174476099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).