2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene

C28H31F3O2 — CID 58140915

IUPAC2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(COc3ccc(C)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H31F3O2/c1-3-4-5-6-7-8-17-32-26-16-14-23(27(30)28(26)31)22-12-10-21(11-13-22)19-33-25-15-9-20(2)18-24(25)29/h9-16,18H,3-8,17,19H2,1-2H3
InChIKeyCWRQTKCKMWGMQE-UHFFFAOYSA-N
MW456.55 g/mol
LogP8.40
Rot. Bonds12

About 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene

2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene (PubChem CID 58140915) has the molecular formula C28H31F3O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
PubChem CID58140915
Molecular FormulaC28H31F3O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(COc3ccc(C)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H31F3O2/c1-3-4-5-6-7-8-17-32-26-16-14-23(27(30)28(26)31)22-12-10-21(11-13-22)19-33-25-15-9-20(2)18-24(25)29/h9-16,18H,3-8,17,19H2,1-2H3
InChIKeyCWRQTKCKMWGMQE-UHFFFAOYSA-N
XLogP8.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
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
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
CID 20726293
CID 20726293
2,3-difluoro-1-[4-[(2-fluoro-4-propylphenoxy)methyl]phenyl]-4-methylbenzene
CID 58140637
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene (CID 58140915) is 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(COc3ccc(C)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene?
The InChIKey is CWRQTKCKMWGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O2/c1-3-4-5-6-7-8-17-32-26-16-14-23(27(30)28(26)31)22-12-10-21(11-13-22)19-33-25-15-9-20(2)18-24(25)29/h9-16,18H,3-8,17,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene?
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene has a molecular weight of 456.55 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene is sourced from PubChem (CID 58140915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).