2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene

C38H53BrO2 — CID 155925838

IUPAC2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C38H53BrO2/c1-3-5-7-9-11-13-15-17-29-40-36-27-28-38(41-30-18-16-14-12-10-8-6-4-2)37(31-36)34-21-19-32(20-22-34)33-23-25-35(39)26-24-33/h19-28,31H,3-18,29-30H2,1-2H3
InChIKeyXCZYNCLFMMWGBE-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.82
Rot. Bonds22

About 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene

2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene (PubChem CID 155925838) has the molecular formula C38H53BrO2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
PubChem CID155925838
Molecular FormulaC38H53BrO2
Molecular Weight621.74 g/mol
Exact Mass620.32
IUPAC Name2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2ccc(-c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C38H53BrO2/c1-3-5-7-9-11-13-15-17-29-40-36-27-28-38(41-30-18-16-14-12-10-8-6-4-2)37(31-36)34-21-19-32(20-22-34)33-23-25-35(39)26-24-33/h19-28,31H,3-18,29-30H2,1-2H3
InChIKeyXCZYNCLFMMWGBE-UHFFFAOYSA-N
XLogP12.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 512.82
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

N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
CID 162394350
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
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-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene (CID 155925838) is 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene is CCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(-c2ccc(-c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene?
The InChIKey is XCZYNCLFMMWGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53BrO2/c1-3-5-7-9-11-13-15-17-29-40-36-27-28-38(41-30-18-16-14-12-10-8-6-4-2)37(31-36)34-21-19-32(20-22-34)33-23-25-35(39)26-24-33/h19-28,31H,3-18,29-30H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene?
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene has a molecular weight of 621.74 g/mol, XLogP of 12.82, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene is sourced from PubChem (CID 155925838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).