1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene

C33H51FO — CID 21248151

IUPAC1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F
InChIInChI=1S/C33H51FO/c1-4-6-7-8-9-10-11-12-13-17-26-35-33-25-24-31(27-32(33)34)30-22-20-29(21-23-30)19-16-14-15-18-28(3)5-2/h20-25,27-28H,4-19,26H2,1-3H3
InChIKeyGMECSVUMOXOEJO-UHFFFAOYSA-N
MW482.77 g/mol
LogP10.94
Rot. Bonds20

About 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene

1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene (PubChem CID 21248151) has the molecular formula C33H51FO and a molecular weight of 482.77 g/mol. Its IUPAC name is 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
PubChem CID21248151
Molecular FormulaC33H51FO
Molecular Weight482.77 g/mol
Exact Mass482.39
IUPAC Name1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F
InChIInChI=1S/C33H51FO/c1-4-6-7-8-9-10-11-12-13-17-26-35-33-25-24-31(27-32(33)34)30-22-20-29(21-23-30)19-16-14-15-18-28(3)5-2/h20-25,27-28H,4-19,26H2,1-3H3
InChIKeyGMECSVUMOXOEJO-UHFFFAOYSA-N
XLogP10.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
CID 14817238
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19105691
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The IUPAC name of 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene (CID 21248151) is 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene.
What is the SMILES notation for 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The canonical SMILES for 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene is CCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F.
What is the InChIKey of 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The InChIKey is GMECSVUMOXOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51FO/c1-4-6-7-8-9-10-11-12-13-17-26-35-33-25-24-31(27-32(33)34)30-22-20-29(21-23-30)19-16-14-15-18-28(3)5-2/h20-25,27-28H,4-19,26H2,1-3H3.
What are the key properties of 1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene has a molecular weight of 482.77 g/mol, XLogP of 10.94, 20 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-[4-(6-methyloctyl)phenyl]benzene is sourced from PubChem (CID 21248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).