1-(20-bromoicosoxy)-4-methoxybenzene

C27H47BrO2 — CID 15444591

IUPAC1-(20-bromoicosoxy)-4-methoxybenzene
SMILESCOc1ccc(OCCCCCCCCCCCCCCCCCCCCBr)cc1
InChIInChI=1S/C27H47BrO2/c1-29-26-20-22-27(23-21-26)30-25-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-28/h20-23H,2-19,24-25H2,1H3
InChIKeyVHVNTESWRVEDCU-UHFFFAOYSA-N
MW483.58 g/mol
LogP9.49
Rot. Bonds22

About 1-(20-bromoicosoxy)-4-methoxybenzene

1-(20-bromoicosoxy)-4-methoxybenzene (PubChem CID 15444591) has the molecular formula C27H47BrO2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-(20-bromoicosoxy)-4-methoxybenzene.

Molecular Properties

Compound Name1-(20-bromoicosoxy)-4-methoxybenzene
PubChem CID15444591
Molecular FormulaC27H47BrO2
Molecular Weight483.58 g/mol
Exact Mass482.28
IUPAC Name1-(20-bromoicosoxy)-4-methoxybenzene
SMILESCOc1ccc(OCCCCCCCCCCCCCCCCCCCCBr)cc1
InChIInChI=1S/C27H47BrO2/c1-29-26-20-22-27(23-21-26)30-25-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-28/h20-23H,2-19,24-25H2,1H3
InChIKeyVHVNTESWRVEDCU-UHFFFAOYSA-N
XLogP9.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 59.49
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-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
CID 147476993
CID 147476993
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
5-(4-methoxyphenoxy)-N-methylpentan-1-amine
CID 62458714

Frequently Asked Questions

What is the IUPAC name of 1-(20-bromoicosoxy)-4-methoxybenzene?
The IUPAC name of 1-(20-bromoicosoxy)-4-methoxybenzene (CID 15444591) is 1-(20-bromoicosoxy)-4-methoxybenzene.
What is the SMILES notation for 1-(20-bromoicosoxy)-4-methoxybenzene?
The canonical SMILES for 1-(20-bromoicosoxy)-4-methoxybenzene is COc1ccc(OCCCCCCCCCCCCCCCCCCCCBr)cc1.
What is the InChIKey of 1-(20-bromoicosoxy)-4-methoxybenzene?
The InChIKey is VHVNTESWRVEDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47BrO2/c1-29-26-20-22-27(23-21-26)30-25-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24-28/h20-23H,2-19,24-25H2,1H3.
What are the key properties of 1-(20-bromoicosoxy)-4-methoxybenzene?
1-(20-bromoicosoxy)-4-methoxybenzene has a molecular weight of 483.58 g/mol, XLogP of 9.49, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(20-bromoicosoxy)-4-methoxybenzene is sourced from PubChem (CID 15444591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).