1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene

C15H19IO3 — CID 11235289

IUPAC1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene
SMILESCCOC(C#CCOc1ccccc1CI)OCC
InChIInChI=1S/C15H19IO3/c1-3-17-15(18-4-2)10-7-11-19-14-9-6-5-8-13(14)12-16/h5-6,8-9,15H,3-4,11-12H2,1-2H3
InChIKeyQZSMQADYETVMFC-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.40
Rot. Bonds7

About 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene

1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene (PubChem CID 11235289) has the molecular formula C15H19IO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene.

Molecular Properties

Compound Name1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene
PubChem CID11235289
Molecular FormulaC15H19IO3
Molecular Weight374.22 g/mol
Exact Mass374.04
IUPAC Name1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene
SMILESCCOC(C#CCOc1ccccc1CI)OCC
InChIInChI=1S/C15H19IO3/c1-3-17-15(18-4-2)10-7-11-19-14-9-6-5-8-13(14)12-16/h5-6,8-9,15H,3-4,11-12H2,1-2H3
InChIKeyQZSMQADYETVMFC-UHFFFAOYSA-N
XLogP3.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4,4-diethoxybut-2-ynoxy)phenyl]methanol
CID 11737148
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
N-[[2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339166
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
CID 121009166
[2-(3,3-diethoxypropoxy)phenyl]methanol
CID 63654292
2-(2-ethylphenoxy)acetonitrile
CID 22688439
2-(2-but-2-ynoxyphenyl)ethanol
CID 107258140
1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene
CID 22131908
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene?
The IUPAC name of 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene (CID 11235289) is 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene.
What is the SMILES notation for 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene?
The canonical SMILES for 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene is CCOC(C#CCOc1ccccc1CI)OCC.
What is the InChIKey of 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene?
The InChIKey is QZSMQADYETVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO3/c1-3-17-15(18-4-2)10-7-11-19-14-9-6-5-8-13(14)12-16/h5-6,8-9,15H,3-4,11-12H2,1-2H3.
What are the key properties of 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene?
1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene has a molecular weight of 374.22 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene is sourced from PubChem (CID 11235289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).