1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene

C33H42F2O — CID 54447288

IUPAC1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C33H42F2O/c1-3-5-7-8-9-10-11-13-25-36-31-24-23-30(32(34)33(31)35)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-12-6-4-2/h15-24H,3-14,25H2,1-2H3
InChIKeyWSKPCURFFSSRGE-UHFFFAOYSA-N
MW492.69 g/mol
LogP10.55
Rot. Bonds16

About 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene

1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 54447288) has the molecular formula C33H42F2O and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID54447288
Molecular FormulaC33H42F2O
Molecular Weight492.69 g/mol
Exact Mass492.32
IUPAC Name1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C33H42F2O/c1-3-5-7-8-9-10-11-13-25-36-31-24-23-30(32(34)33(31)35)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-12-6-4-2/h15-24H,3-14,25H2,1-2H3
InChIKeyWSKPCURFFSSRGE-UHFFFAOYSA-N
XLogP10.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 510.55
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-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
CID 20726293
CID 20726293
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene (CID 54447288) is 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is WSKPCURFFSSRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2O/c1-3-5-7-8-9-10-11-13-25-36-31-24-23-30(32(34)33(31)35)29-21-19-28(20-22-29)27-17-15-26(16-18-27)14-12-6-4-2/h15-24H,3-14,25H2,1-2H3.
What are the key properties of 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene?
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 492.69 g/mol, XLogP of 10.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 54447288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).