1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene

C25H19BrO2 — CID 134929468

IUPAC1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene
SMILESC#CCOc1ccc(C(c2ccc(Br)cc2)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C25H19BrO2/c1-3-17-27-23-13-7-20(8-14-23)25(19-5-11-22(26)12-6-19)21-9-15-24(16-10-21)28-18-4-2/h1-2,5-16,25H,17-18H2
InChIKeyJYSCNQRSCOFSSX-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.65
Rot. Bonds7

About 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene

1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene (PubChem CID 134929468) has the molecular formula C25H19BrO2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene
PubChem CID134929468
Molecular FormulaC25H19BrO2
Molecular Weight431.33 g/mol
Exact Mass430.06
IUPAC Name1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene
SMILESC#CCOc1ccc(C(c2ccc(Br)cc2)c2ccc(OCC#C)cc2)cc1
InChIInChI=1S/C25H19BrO2/c1-3-17-27-23-13-7-20(8-14-23)25(19-5-11-22(26)12-6-19)21-9-15-24(16-10-21)28-18-4-2/h1-2,5-16,25H,17-18H2
InChIKeyJYSCNQRSCOFSSX-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene?
The IUPAC name of 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene (CID 134929468) is 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene.
What is the SMILES notation for 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene?
The canonical SMILES for 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene is C#CCOc1ccc(C(c2ccc(Br)cc2)c2ccc(OCC#C)cc2)cc1.
What is the InChIKey of 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene?
The InChIKey is JYSCNQRSCOFSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrO2/c1-3-17-27-23-13-7-20(8-14-23)25(19-5-11-22(26)12-6-19)21-9-15-24(16-10-21)28-18-4-2/h1-2,5-16,25H,17-18H2.
What are the key properties of 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene?
1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene has a molecular weight of 431.33 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-prop-2-ynoxyphenyl)methyl]-4-bromobenzene is sourced from PubChem (CID 134929468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).