1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene

C16H21ClO3 — CID 103181825

IUPAC1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
SMILESCOCCCOCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C16H21ClO3/c1-14-13-16(7-6-15(14)5-3-8-17)20-12-11-19-10-4-9-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyOESYVGDSUCOLPF-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.02
Rot. Bonds8

About 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene

1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene (PubChem CID 103181825) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
PubChem CID103181825
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
SMILESCOCCCOCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C16H21ClO3/c1-14-13-16(7-6-15(14)5-3-8-17)20-12-11-19-10-4-9-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyOESYVGDSUCOLPF-UHFFFAOYSA-N
XLogP3.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.02
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

1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 83134968

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene (CID 103181825) is 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene is COCCCOCCOc1ccc(C#CCCl)c(C)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene?
The InChIKey is OESYVGDSUCOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-14-13-16(7-6-15(14)5-3-8-17)20-12-11-19-10-4-9-18-2/h6-7,13H,4,8-12H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene?
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene has a molecular weight of 296.79 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene is sourced from PubChem (CID 103181825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).