2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene

C29H39BrO3 — CID 155712235

IUPAC2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene
SMILESBrCCCOC1CCCCO1.CCCCCOc1cccc2c1CCC(c1ccccc1)=C2
InChIInChI=1S/C21H24O.C8H15BrO2/c1-2-3-7-15-22-21-12-8-11-19-16-18(13-14-20(19)21)17-9-5-4-6-10-17;9-5-3-7-11-8-4-1-2-6-10-8/h4-6,8-12,16H,2-3,7,13-15H2,1H3;8H,1-7H2
InChIKeyTXULRPHTQCLFJF-UHFFFAOYSA-N
MW515.53 g/mol
LogP8.06
Rot. Bonds10

About 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene

2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene (PubChem CID 155712235) has the molecular formula C29H39BrO3 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene.

Molecular Properties

Compound Name2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene
PubChem CID155712235
Molecular FormulaC29H39BrO3
Molecular Weight515.53 g/mol
Exact Mass514.21
IUPAC Name2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene
SMILESBrCCCOC1CCCCO1.CCCCCOc1cccc2c1CCC(c1ccccc1)=C2
InChIInChI=1S/C21H24O.C8H15BrO2/c1-2-3-7-15-22-21-12-8-11-19-16-18(13-14-20(19)21)17-9-5-4-6-10-17;9-5-3-7-11-8-4-1-2-6-10-8/h4-6,8-12,16H,2-3,7,13-15H2,1H3;8H,1-7H2
InChIKeyTXULRPHTQCLFJF-UHFFFAOYSA-N
XLogP8.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-pentoxy-3-phenyl-1,2-dihydronaphthalene
CID 155712236
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentoxy]oxane
CID 155222318
5-[[6-(4-phenylphenyl)-7,8-dihydronaphthalen-1-yl]oxy]pentan-1-ol
CID 155221987
2-octacosoxyoxane
CID 11214102
zinc 2-(3-bromopropoxy)oxane
CID 175895645
methoxy-[methoxy-methyl-[5-[(6-phenyl-7,8-dihydronaphthalen-1-yl)oxy]pentyl]silyl]oxy-methyl-[5-[(6-phenyl-7,8-dihydronaphthalen-1-yl)oxy]pentyl]silane
CID 167404813
2-(12-bromododecoxy)oxane
CID 11078592
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene?
The IUPAC name of 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene (CID 155712235) is 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene.
What is the SMILES notation for 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene?
The canonical SMILES for 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene is BrCCCOC1CCCCO1.CCCCCOc1cccc2c1CCC(c1ccccc1)=C2.
What is the InChIKey of 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene?
The InChIKey is TXULRPHTQCLFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O.C8H15BrO2/c1-2-3-7-15-22-21-12-8-11-19-16-18(13-14-20(19)21)17-9-5-4-6-10-17;9-5-3-7-11-8-4-1-2-6-10-8/h4-6,8-12,16H,2-3,7,13-15H2,1H3;8H,1-7H2.
What are the key properties of 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene?
2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene has a molecular weight of 515.53 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)oxane;8-pentoxy-3-phenyl-1,2-dihydronaphthalene is sourced from PubChem (CID 155712235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).