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

C16H21ClO3 — CID 103411422

IUPAC2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
SMILESCOCCOCCCOc1ccc(C)cc1C#CCCl
InChIInChI=1S/C16H21ClO3/c1-14-6-7-16(15(13-14)5-3-8-17)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyYCZMMCJFFCPCLK-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.02
Rot. Bonds8

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

2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene (PubChem CID 103411422) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
PubChem CID103411422
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
SMILESCOCCOCCCOc1ccc(C)cc1C#CCCl
InChIInChI=1S/C16H21ClO3/c1-14-6-7-16(15(13-14)5-3-8-17)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3
InChIKeyYCZMMCJFFCPCLK-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

2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene (CID 103411422) is 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene is COCCOCCCOc1ccc(C)cc1C#CCCl.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene?
The InChIKey is YCZMMCJFFCPCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-14-6-7-16(15(13-14)5-3-8-17)20-10-4-9-19-12-11-18-2/h6-7,13H,4,8-12H2,1-2H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-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 2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene is sourced from PubChem (CID 103411422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).