1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene

C34H38Br2O4 — CID 158329234

IUPAC1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
SMILESBrCCCCCOc1ccc(OCc2ccccc2)cc1.BrCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21BrO2.C16H17BrO2/c19-13-5-2-6-14-20-17-9-11-18(12-10-17)21-15-16-7-3-1-4-8-16;17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1,3-4,7-12H,2,5-6,13-15H2;1-3,5-10H,4,11-13H2
InChIKeyGPUKTVHIEJKPMC-UHFFFAOYSA-N
MW670.48 g/mol
LogP9.64
Rot. Bonds16

About 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene

1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene (PubChem CID 158329234) has the molecular formula C34H38Br2O4 and a molecular weight of 670.48 g/mol. Its IUPAC name is 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
PubChem CID158329234
Molecular FormulaC34H38Br2O4
Molecular Weight670.48 g/mol
Exact Mass668.11
IUPAC Name1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
SMILESBrCCCCCOc1ccc(OCc2ccccc2)cc1.BrCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21BrO2.C16H17BrO2/c19-13-5-2-6-14-20-17-9-11-18(12-10-17)21-15-16-7-3-1-4-8-16;17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1,3-4,7-12H,2,5-6,13-15H2;1-3,5-10H,4,11-13H2
InChIKeyGPUKTVHIEJKPMC-UHFFFAOYSA-N
XLogP9.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.48
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
CID 147476993
CID 147476993

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene?
The IUPAC name of 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene (CID 158329234) is 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene is BrCCCCCOc1ccc(OCc2ccccc2)cc1.BrCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene?
The InChIKey is GPUKTVHIEJKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2.C16H17BrO2/c19-13-5-2-6-14-20-17-9-11-18(12-10-17)21-15-16-7-3-1-4-8-16;17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1,3-4,7-12H,2,5-6,13-15H2;1-3,5-10H,4,11-13H2.
What are the key properties of 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene?
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene has a molecular weight of 670.48 g/mol, XLogP of 9.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene is sourced from PubChem (CID 158329234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).