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

C31H47FO — CID 21248140

IUPAC1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F
InChIInChI=1S/C31H47FO/c1-4-6-7-8-9-10-11-15-24-33-31-23-22-29(25-30(31)32)28-20-18-27(19-21-28)17-14-12-13-16-26(3)5-2/h18-23,25-26H,4-17,24H2,1-3H3
InChIKeyNMHONZXOCDKPPG-UHFFFAOYSA-N
MW454.71 g/mol
LogP10.16
Rot. Bonds18

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

1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene (PubChem CID 21248140) has the molecular formula C31H47FO and a molecular weight of 454.71 g/mol. Its IUPAC name is 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
PubChem CID21248140
Molecular FormulaC31H47FO
Molecular Weight454.71 g/mol
Exact Mass454.36
IUPAC Name1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F
InChIInChI=1S/C31H47FO/c1-4-6-7-8-9-10-11-15-24-33-31-23-22-29(25-30(31)32)28-20-18-27(19-21-28)17-14-12-13-16-26(3)5-2/h18-23,25-26H,4-17,24H2,1-3H3
InChIKeyNMHONZXOCDKPPG-UHFFFAOYSA-N
XLogP10.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 510.16
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-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
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-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The IUPAC name of 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene (CID 21248140) is 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene.
What is the SMILES notation for 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The canonical SMILES for 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(CCCCCC(C)CC)cc2)cc1F.
What is the InChIKey of 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
The InChIKey is NMHONZXOCDKPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FO/c1-4-6-7-8-9-10-11-15-24-33-31-23-22-29(25-30(31)32)28-20-18-27(19-21-28)17-14-12-13-16-26(3)5-2/h18-23,25-26H,4-17,24H2,1-3H3.
What are the key properties of 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene?
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene has a molecular weight of 454.71 g/mol, XLogP of 10.16, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene is sourced from PubChem (CID 21248140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).