1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene

C23H27Br5O2 — CID 67920198

IUPAC1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
SMILESCCCCCCCCCc1ccc(OCCOc2ccc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C23H27Br5O2/c1-2-3-4-5-6-7-8-9-16-10-12-18(22(27)20(16)25)29-14-15-30-19-13-11-17(24)21(26)23(19)28/h10-13H,2-9,14-15H2,1H3
InChIKeyPUPOVEAMGGSQKS-UHFFFAOYSA-N
MW734.99 g/mol
LogP10.25
Rot. Bonds13

About 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene

1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene (PubChem CID 67920198) has the molecular formula C23H27Br5O2 and a molecular weight of 734.99 g/mol. Its IUPAC name is 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
PubChem CID67920198
Molecular FormulaC23H27Br5O2
Molecular Weight734.99 g/mol
Exact Mass729.79
IUPAC Name1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
SMILESCCCCCCCCCc1ccc(OCCOc2ccc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C23H27Br5O2/c1-2-3-4-5-6-7-8-9-16-10-12-18(22(27)20(16)25)29-14-15-30-19-13-11-17(24)21(26)23(19)28/h10-13H,2-9,14-15H2,1H3
InChIKeyPUPOVEAMGGSQKS-UHFFFAOYSA-N
XLogP10.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tribromo-4-hexoxybenzene
CID 19820105
1,2,3-tribromo-4-undecylbenzene
CID 22756063
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
1,2,3-tribromo-4-propoxybenzene
CID 70578874
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
CID 141472485
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene?
The IUPAC name of 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene (CID 67920198) is 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene.
What is the SMILES notation for 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene?
The canonical SMILES for 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene is CCCCCCCCCc1ccc(OCCOc2ccc(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene?
The InChIKey is PUPOVEAMGGSQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Br5O2/c1-2-3-4-5-6-7-8-9-16-10-12-18(22(27)20(16)25)29-14-15-30-19-13-11-17(24)21(26)23(19)28/h10-13H,2-9,14-15H2,1H3.
What are the key properties of 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene?
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene has a molecular weight of 734.99 g/mol, XLogP of 10.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene is sourced from PubChem (CID 67920198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).