4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene

C16H21ClO3 — CID 103411433

IUPAC4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
SMILESCOCCOCCCOc1ccc(C#CCCl)cc1C
InChIInChI=1S/C16H21ClO3/c1-14-13-15(5-3-8-17)6-7-16(14)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyOSXQCFIRXRITBB-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.02
Rot. Bonds8

About 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene

4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene (PubChem CID 103411433) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
PubChem CID103411433
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
SMILESCOCCOCCCOc1ccc(C#CCCl)cc1C
InChIInChI=1S/C16H21ClO3/c1-14-13-15(5-3-8-17)6-7-16(14)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyOSXQCFIRXRITBB-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

4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
CID 63214676

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene (CID 103411433) is 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene is COCCOCCCOc1ccc(C#CCCl)cc1C.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene?
The InChIKey is OSXQCFIRXRITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-14-13-15(5-3-8-17)6-7-16(14)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene?
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-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 4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene is sourced from PubChem (CID 103411433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).