1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene

C15H19BrO2 — CID 83934160

IUPAC1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1cc(Br)c(OCC)cc1OCC
InChIInChI=1S/C15H19BrO2/c1-5-8-11(4)12-9-13(16)15(18-7-3)10-14(12)17-6-2/h1,9-11H,6-8H2,2-4H3
InChIKeyYNXFPLCNAOAFJW-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.37
Rot. Bonds6

About 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene

1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene (PubChem CID 83934160) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene
PubChem CID83934160
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1cc(Br)c(OCC)cc1OCC
InChIInChI=1S/C15H19BrO2/c1-5-8-11(4)12-9-13(16)15(18-7-3)10-14(12)17-6-2/h1,9-11H,6-8H2,2-4H3
InChIKeyYNXFPLCNAOAFJW-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
CID 117486791
2-ethoxy-6-pent-4-yn-2-ylphenol
CID 83930730
5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
CID 83938841
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-methoxy-2-pent-4-yn-2-ylbenzene
CID 83929027
1-bromo-2,4-diethoxy-5-[(Z)-2-methylpent-3-enyl]benzene
CID 83934178
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
(4-bromo-2,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4683614
1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
CID 83940871

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene?
The IUPAC name of 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene (CID 83934160) is 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene?
The canonical SMILES for 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene is C#CCC(C)c1cc(Br)c(OCC)cc1OCC.
What is the InChIKey of 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene?
The InChIKey is YNXFPLCNAOAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-5-8-11(4)12-9-13(16)15(18-7-3)10-14(12)17-6-2/h1,9-11H,6-8H2,2-4H3.
What are the key properties of 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene?
1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene has a molecular weight of 311.22 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83934160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).