1-(5-bromopentoxy)-2-phenylmethoxybenzene

C18H21BrO2 — CID 70388303

IUPAC1-(5-bromopentoxy)-2-phenylmethoxybenzene
SMILESBrCCCCCOc1ccccc1OCc1ccccc1
InChIInChI=1S/C18H21BrO2/c19-13-7-2-8-14-20-17-11-5-6-12-18(17)21-15-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyHLMGFPGIRPTVBP-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.21
Rot. Bonds9

About 1-(5-bromopentoxy)-2-phenylmethoxybenzene

1-(5-bromopentoxy)-2-phenylmethoxybenzene (PubChem CID 70388303) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-2-phenylmethoxybenzene
PubChem CID70388303
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-(5-bromopentoxy)-2-phenylmethoxybenzene
SMILESBrCCCCCOc1ccccc1OCc1ccccc1
InChIInChI=1S/C18H21BrO2/c19-13-7-2-8-14-20-17-11-5-6-12-18(17)21-15-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyHLMGFPGIRPTVBP-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.21
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-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
4-(2-phenylmethoxyphenoxy)butan-1-amine;hydrochloride
CID 164512461
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
2-(5-bromopentoxy)phenol
CID 13197601
2-(12-bromododecoxy)phenolate
CID 100985247
4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794887
1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
CID 12905171
5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
CID 11103292

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-2-phenylmethoxybenzene?
The IUPAC name of 1-(5-bromopentoxy)-2-phenylmethoxybenzene (CID 70388303) is 1-(5-bromopentoxy)-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(5-bromopentoxy)-2-phenylmethoxybenzene?
The canonical SMILES for 1-(5-bromopentoxy)-2-phenylmethoxybenzene is BrCCCCCOc1ccccc1OCc1ccccc1.
What is the InChIKey of 1-(5-bromopentoxy)-2-phenylmethoxybenzene?
The InChIKey is HLMGFPGIRPTVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c19-13-7-2-8-14-20-17-11-5-6-12-18(17)21-15-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2.
What are the key properties of 1-(5-bromopentoxy)-2-phenylmethoxybenzene?
1-(5-bromopentoxy)-2-phenylmethoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-2-phenylmethoxybenzene is sourced from PubChem (CID 70388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).