2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene

C29H35F3O — CID 172822785

IUPAC2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2=CC=CCC2(F)c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H35F3O/c1-3-5-7-11-21-33-26-19-18-24(27(30)28(26)31)25-13-9-10-20-29(25,32)23-16-14-22(15-17-23)12-8-6-4-2/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3
InChIKeyULHJLAOANDMKQM-UHFFFAOYSA-N
MW456.59 g/mol
LogP8.86
Rot. Bonds12

About 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene

2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene (PubChem CID 172822785) has the molecular formula C29H35F3O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene
PubChem CID172822785
Molecular FormulaC29H35F3O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene
SMILESCCCCCCOc1ccc(C2=CC=CCC2(F)c2ccc(CCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H35F3O/c1-3-5-7-11-21-33-26-19-18-24(27(30)28(26)31)25-13-9-10-20-29(25,32)23-16-14-22(15-17-23)12-8-6-4-2/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3
InChIKeyULHJLAOANDMKQM-UHFFFAOYSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 58.86
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-2,3-difluoro-4-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]benzene
CID 154008712
2,3-difluoro-1-[6-fluoro-6-(4-nonylphenyl)cyclohexa-1,3-dien-1-yl]-4-pentylbenzene
CID 154008715
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene?
The IUPAC name of 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene (CID 172822785) is 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene is CCCCCCOc1ccc(C2=CC=CCC2(F)c2ccc(CCCCC)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene?
The InChIKey is ULHJLAOANDMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O/c1-3-5-7-11-21-33-26-19-18-24(27(30)28(26)31)25-13-9-10-20-29(25,32)23-16-14-22(15-17-23)12-8-6-4-2/h9-10,13-19H,3-8,11-12,20-21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene?
2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene has a molecular weight of 456.59 g/mol, XLogP of 8.86, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[6-fluoro-6-(4-pentylphenyl)cyclohexa-1,3-dien-1-yl]-4-hexoxybenzene is sourced from PubChem (CID 172822785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).