2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene

C32H38F2O — CID 102170800

IUPAC2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
SMILESC=CCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C32H38F2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-12-10-8-6-4-2/h4,14-23H,2-3,5-13,24H2,1H3
InChIKeyAMKMLQSKYUZOHJ-UHFFFAOYSA-N
MW476.65 g/mol
LogP9.94
Rot. Bonds15

About 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene

2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene (PubChem CID 102170800) has the molecular formula C32H38F2O and a molecular weight of 476.65 g/mol. Its IUPAC name is 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
PubChem CID102170800
Molecular FormulaC32H38F2O
Molecular Weight476.65 g/mol
Exact Mass476.29
IUPAC Name2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
SMILESC=CCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C32H38F2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-12-10-8-6-4-2/h4,14-23H,2-3,5-13,24H2,1H3
InChIKeyAMKMLQSKYUZOHJ-UHFFFAOYSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
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
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene (CID 102170800) is 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene is C=CCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene?
The InChIKey is AMKMLQSKYUZOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-12-10-8-6-4-2/h4,14-23H,2-3,5-13,24H2,1H3.
What are the key properties of 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene?
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene has a molecular weight of 476.65 g/mol, XLogP of 9.94, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene is sourced from PubChem (CID 102170800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).