1-(8-bromooctoxy)-4-phenylmethoxybenzene

C21H27BrO2 — CID 86051798

IUPAC1-(8-bromooctoxy)-4-phenylmethoxybenzene
SMILESBrCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27BrO2/c22-16-8-3-1-2-4-9-17-23-20-12-14-21(15-13-20)24-18-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-18H2
InChIKeyVHIZPUXKGUERHF-UHFFFAOYSA-N
MW391.35 g/mol
LogP6.38
Rot. Bonds12

About 1-(8-bromooctoxy)-4-phenylmethoxybenzene

1-(8-bromooctoxy)-4-phenylmethoxybenzene (PubChem CID 86051798) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-(8-bromooctoxy)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(8-bromooctoxy)-4-phenylmethoxybenzene
PubChem CID86051798
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name1-(8-bromooctoxy)-4-phenylmethoxybenzene
SMILESBrCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27BrO2/c22-16-8-3-1-2-4-9-17-23-20-12-14-21(15-13-20)24-18-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-18H2
InChIKeyVHIZPUXKGUERHF-UHFFFAOYSA-N
XLogP6.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 56.38
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-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
CID 102386596
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
CID 147476993
CID 147476993
7-(4-bromobutoxy)-2-phenylmethoxyquinoline
CID 134391635

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctoxy)-4-phenylmethoxybenzene?
The IUPAC name of 1-(8-bromooctoxy)-4-phenylmethoxybenzene (CID 86051798) is 1-(8-bromooctoxy)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(8-bromooctoxy)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(8-bromooctoxy)-4-phenylmethoxybenzene is BrCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(8-bromooctoxy)-4-phenylmethoxybenzene?
The InChIKey is VHIZPUXKGUERHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO2/c22-16-8-3-1-2-4-9-17-23-20-12-14-21(15-13-20)24-18-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-18H2.
What are the key properties of 1-(8-bromooctoxy)-4-phenylmethoxybenzene?
1-(8-bromooctoxy)-4-phenylmethoxybenzene has a molecular weight of 391.35 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctoxy)-4-phenylmethoxybenzene is sourced from PubChem (CID 86051798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).