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

C26H28Br2O2 — CID 67884976

IUPAC2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OCCC(C)Br)cc3)cc2)cc1Br
InChIInChI=1S/C26H28Br2O2/c1-3-4-16-30-26-14-11-23(18-25(26)28)22-7-5-20(6-8-22)21-9-12-24(13-10-21)29-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3
InChIKeyDKWPJIGCVNNIGB-UHFFFAOYSA-N
MW532.32 g/mol
LogP8.51
Rot. Bonds10

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

2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene (PubChem CID 67884976) has the molecular formula C26H28Br2O2 and a molecular weight of 532.32 g/mol. Its IUPAC name is 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
PubChem CID67884976
Molecular FormulaC26H28Br2O2
Molecular Weight532.32 g/mol
Exact Mass530.05
IUPAC Name2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OCCC(C)Br)cc3)cc2)cc1Br
InChIInChI=1S/C26H28Br2O2/c1-3-4-16-30-26-14-11-23(18-25(26)28)22-7-5-20(6-8-22)21-9-12-24(13-10-21)29-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3
InChIKeyDKWPJIGCVNNIGB-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-[2-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
CID 67884975
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The IUPAC name of 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene (CID 67884976) is 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene.
What is the SMILES notation for 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The canonical SMILES for 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene is CCCCOc1ccc(-c2ccc(-c3ccc(OCCC(C)Br)cc3)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
The InChIKey is DKWPJIGCVNNIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2O2/c1-3-4-16-30-26-14-11-23(18-25(26)28)22-7-5-20(6-8-22)21-9-12-24(13-10-21)29-17-15-19(2)27/h5-14,18-19H,3-4,15-17H2,1-2H3.
What are the key properties of 2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene?
2-bromo-4-[4-[4-(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-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene is sourced from PubChem (CID 67884976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).