2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene

C35H38F2O — CID 19107873

IUPAC2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C35H38F2O/c1-3-5-6-7-8-9-25-38-31-21-19-30(20-22-31)33-24-23-32(34(36)35(33)37)29-17-15-28(16-18-29)27-13-11-26(10-4-2)12-14-27/h11-24H,3-10,25H2,1-2H3
InChIKeyRLVJEAOUXGYEHA-UHFFFAOYSA-N
MW512.68 g/mol
LogP10.66
Rot. Bonds13

About 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene

2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene (PubChem CID 19107873) has the molecular formula C35H38F2O and a molecular weight of 512.68 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
PubChem CID19107873
Molecular FormulaC35H38F2O
Molecular Weight512.68 g/mol
Exact Mass512.29
IUPAC Name2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C35H38F2O/c1-3-5-6-7-8-9-25-38-31-21-19-30(20-22-31)33-24-23-32(34(36)35(33)37)29-17-15-28(16-18-29)27-13-11-26(10-4-2)12-14-27/h11-24H,3-10,25H2,1-2H3
InChIKeyRLVJEAOUXGYEHA-UHFFFAOYSA-N
XLogP10.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 510.66
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

2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
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
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905
1-nonoxy-4-propylbenzene
CID 118632119
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene (CID 19107873) is 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC)cc4)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene?
The InChIKey is RLVJEAOUXGYEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2O/c1-3-5-6-7-8-9-25-38-31-21-19-30(20-22-31)33-24-23-32(34(36)35(33)37)29-17-15-28(16-18-29)27-13-11-26(10-4-2)12-14-27/h11-24H,3-10,25H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene?
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene has a molecular weight of 512.68 g/mol, XLogP of 10.66, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 19107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).