2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene

C15H19ClO2 — CID 104706728

IUPAC2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(OC)cc1C#CCCl
InChIInChI=1S/C15H19ClO2/c1-4-13(5-2)18-15-9-8-14(17-3)11-12(15)7-6-10-16/h8-9,11,13H,4-5,10H2,1-3H3
InChIKeyIUJRBUZGLWAMBJ-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.85
Rot. Bonds5

About 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene

2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene (PubChem CID 104706728) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene
PubChem CID104706728
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(OC)cc1C#CCCl
InChIInChI=1S/C15H19ClO2/c1-4-13(5-2)18-15-9-8-14(17-3)11-12(15)7-6-10-16/h8-9,11,13H,4-5,10H2,1-3H3
InChIKeyIUJRBUZGLWAMBJ-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455497
1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
CID 104706832
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706494
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
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
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706465

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene (CID 104706728) is 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene is CCC(CC)Oc1ccc(OC)cc1C#CCCl.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene?
The InChIKey is IUJRBUZGLWAMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-4-13(5-2)18-15-9-8-14(17-3)11-12(15)7-6-10-16/h8-9,11,13H,4-5,10H2,1-3H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene?
2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene has a molecular weight of 266.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-4-methoxy-1-pentan-3-yloxybenzene is sourced from PubChem (CID 104706728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).