1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene

C17H15BrO — CID 102197588

IUPAC1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
SMILESBrCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C17H15BrO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,13-14H2
InChIKeyYGIOJGYGSPMLEV-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.25
Rot. Bonds4

About 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene

1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene (PubChem CID 102197588) has the molecular formula C17H15BrO and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
PubChem CID102197588
Molecular FormulaC17H15BrO
Molecular Weight315.21 g/mol
Exact Mass314.03
IUPAC Name1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
SMILESBrCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C17H15BrO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,13-14H2
InChIKeyYGIOJGYGSPMLEV-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
2-(3-bromopropoxy)ethoxybenzene
CID 43135436
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
6-bromohex-1-ynylbenzene
CID 10728550
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazole
CID 141142134
1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene (CID 102197588) is 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene is BrCCCOc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene?
The InChIKey is YGIOJGYGSPMLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO/c18-13-4-14-19-17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,13-14H2.
What are the key properties of 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene?
1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene has a molecular weight of 315.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 102197588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).