2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene

C16H21ClO3 — CID 106455497

IUPAC2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCOc1ccc(OCCOCC(C)C)c(C#CCCl)c1
InChIInChI=1S/C16H21ClO3/c1-13(2)12-19-9-10-20-16-7-6-15(18-3)11-14(16)5-4-8-17/h6-7,11,13H,8-10,12H2,1-3H3
InChIKeyYKCULBIFUGYSAI-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene

2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene (PubChem CID 106455497) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
PubChem CID106455497
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCOc1ccc(OCCOCC(C)C)c(C#CCCl)c1
InChIInChI=1S/C16H21ClO3/c1-13(2)12-19-9-10-20-16-7-6-15(18-3)11-14(16)5-4-8-17/h6-7,11,13H,8-10,12H2,1-3H3
InChIKeyYKCULBIFUGYSAI-UHFFFAOYSA-N
XLogP3.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.34
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene
CID 104706728
1-[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanamine
CID 106450545
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
N-[[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106449683
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706465
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene (CID 106455497) is 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene is COc1ccc(OCCOCC(C)C)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is YKCULBIFUGYSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-13(2)12-19-9-10-20-16-7-6-15(18-3)11-14(16)5-4-8-17/h6-7,11,13H,8-10,12H2,1-3H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene?
2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 296.79 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 106455497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).