2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene

C26H28Br2O2 — CID 67884975

IUPAC2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3OCCC(C)Br)cc2)cc1Br
InChIInChI=1S/C26H28Br2O2/c1-3-4-16-29-26-14-13-22(18-24(26)28)20-9-11-21(12-10-20)23-7-5-6-8-25(23)30-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3
InChIKeyASVQFSIFUAZHMK-UHFFFAOYSA-N
MW532.32 g/mol
LogP8.51
Rot. Bonds10

About 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene

2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene (PubChem CID 67884975) has the molecular formula C26H28Br2O2 and a molecular weight of 532.32 g/mol. Its IUPAC name is 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
PubChem CID67884975
Molecular FormulaC26H28Br2O2
Molecular Weight532.32 g/mol
Exact Mass530.05
IUPAC Name2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3OCCC(C)Br)cc2)cc1Br
InChIInChI=1S/C26H28Br2O2/c1-3-4-16-29-26-14-13-22(18-24(26)28)20-9-11-21(12-10-20)23-7-5-6-8-25(23)30-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3
InChIKeyASVQFSIFUAZHMK-UHFFFAOYSA-N
XLogP8.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.32
LogP ≤ 58.51
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

2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
CID 67884976
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1-octadecoxy-2-phenylbenzene
CID 70983974
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
2-butoxy-5-phenylaniline
CID 54853554
diethyl-[3-(2-phenylphenoxy)propyl]azanium
CID 2296595
N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline
CID 174500823
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
3-(2-phenylphenoxy)-N-propan-2-ylpropan-1-amine
CID 29016000
1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene
CID 151976175
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
1-bromo-3-butoxy-2-methylbenzene
CID 148580780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The IUPAC name of 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene (CID 67884975) is 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene.
What is the SMILES notation for 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The canonical SMILES for 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene is CCCCOc1ccc(-c2ccc(-c3ccccc3OCCC(C)Br)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The InChIKey is ASVQFSIFUAZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2O2/c1-3-4-16-29-26-14-13-22(18-24(26)28)20-9-11-21(12-10-20)23-7-5-6-8-25(23)30-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3.
What are the key properties of 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene has a molecular weight of 532.32 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene is sourced from PubChem (CID 67884975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).