2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene

C30H42F2O2 — CID 54508553

IUPAC2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(C=Cc2cccc(OCCCCCCCC)c2F)c1F
InChIInChI=1S/C30H42F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyYHLVUTHKWVTLRD-UHFFFAOYSA-N
MW472.66 g/mol
LogP9.61
Rot. Bonds18

About 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene

2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene (PubChem CID 54508553) has the molecular formula C30H42F2O2 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
PubChem CID54508553
Molecular FormulaC30H42F2O2
Molecular Weight472.66 g/mol
Exact Mass472.32
IUPAC Name2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(C=Cc2cccc(OCCCCCCCC)c2F)c1F
InChIInChI=1S/C30H42F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyYHLVUTHKWVTLRD-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-dodecoxy-2,3-difluorobenzene
CID 15854521
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
1-ethenyl-2-heptadecoxybenzene
CID 139672731
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene?
The IUPAC name of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene (CID 54508553) is 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene.
What is the SMILES notation for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene?
The canonical SMILES for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene is CCCCCCCCOc1cccc(C=Cc2cccc(OCCCCCCCC)c2F)c1F.
What is the InChIKey of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene?
The InChIKey is YHLVUTHKWVTLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O2/c1-3-5-7-9-11-13-23-33-27-19-15-17-25(29(27)31)21-22-26-18-16-20-28(30(26)32)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3.
What are the key properties of 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene?
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene has a molecular weight of 472.66 g/mol, XLogP of 9.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene is sourced from PubChem (CID 54508553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).