1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene

C26H33FO — CID 59861149

IUPAC1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C26H33FO/c1-2-3-4-5-6-7-8-9-10-14-21-28-26-20-19-24(22-25(26)27)18-17-23-15-12-11-13-16-23/h11-13,15-16,19-20,22H,2-10,14,21H2,1H3
InChIKeyDTEHZXGLLVDYCO-UHFFFAOYSA-N
MW380.55 g/mol
LogP7.53
Rot. Bonds12

About 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene

1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene (PubChem CID 59861149) has the molecular formula C26H33FO and a molecular weight of 380.55 g/mol. Its IUPAC name is 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
PubChem CID59861149
Molecular FormulaC26H33FO
Molecular Weight380.55 g/mol
Exact Mass380.25
IUPAC Name1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C26H33FO/c1-2-3-4-5-6-7-8-9-10-14-21-28-26-20-19-24(22-25(26)27)18-17-23-15-12-11-13-16-23/h11-13,15-16,19-20,22H,2-10,14,21H2,1H3
InChIKeyDTEHZXGLLVDYCO-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 57.53
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

1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
CID 59638879
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
3-fluoro-4-nonoxybenzonitrile
CID 107670423
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
4-dodecoxy-3-fluoroaniline
CID 63404209
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene (CID 59861149) is 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene is CCCCCCCCCCCCOc1ccc(C#Cc2ccccc2)cc1F.
What is the InChIKey of 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene?
The InChIKey is DTEHZXGLLVDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO/c1-2-3-4-5-6-7-8-9-10-14-21-28-26-20-19-24(22-25(26)27)18-17-23-15-12-11-13-16-23/h11-13,15-16,19-20,22H,2-10,14,21H2,1H3.
What are the key properties of 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene?
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene has a molecular weight of 380.55 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 59861149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).