1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene

C32H39BrF2O2 — CID 71442474

IUPAC1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)c(F)c1F
InChIInChI=1S/C32H39BrF2O2/c1-2-3-4-5-7-11-24-37-30-21-20-29(31(34)32(30)35)27-14-12-25(13-15-27)26-16-18-28(19-17-26)36-23-10-8-6-9-22-33/h12-21H,2-11,22-24H2,1H3
InChIKeyDPINCWRXSGXXPU-UHFFFAOYSA-N
MW573.56 g/mol
LogP10.37
Rot. Bonds17

About 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene

1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene (PubChem CID 71442474) has the molecular formula C32H39BrF2O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
PubChem CID71442474
Molecular FormulaC32H39BrF2O2
Molecular Weight573.56 g/mol
Exact Mass572.21
IUPAC Name1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)c(F)c1F
InChIInChI=1S/C32H39BrF2O2/c1-2-3-4-5-7-11-24-37-30-21-20-29(31(34)32(30)35)27-14-12-25(13-15-27)26-16-18-28(19-17-26)36-23-10-8-6-9-22-33/h12-21H,2-11,22-24H2,1H3
InChIKeyDPINCWRXSGXXPU-UHFFFAOYSA-N
XLogP10.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
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
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
2,3-difluoro-1-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctoxy)phenyl]-4-octoxybenzene
CID 87738995
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene?
The IUPAC name of 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene (CID 71442474) is 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene.
What is the SMILES notation for 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene?
The canonical SMILES for 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCBr)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene?
The InChIKey is DPINCWRXSGXXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrF2O2/c1-2-3-4-5-7-11-24-37-30-21-20-29(31(34)32(30)35)27-14-12-25(13-15-27)26-16-18-28(19-17-26)36-23-10-8-6-9-22-33/h12-21H,2-11,22-24H2,1H3.
What are the key properties of 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene?
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene has a molecular weight of 573.56 g/mol, XLogP of 10.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene is sourced from PubChem (CID 71442474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).