1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene

C15H19ClO2 — CID 83134400

IUPAC1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
SMILESCCOCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C15H19ClO2/c1-3-17-10-5-11-18-15-8-7-14(6-4-9-16)13(2)12-15/h7-8,12H,3,5,9-11H2,1-2H3
InChIKeyYLTMQZYDBPCLHP-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.39
Rot. Bonds6

About 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene

1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene (PubChem CID 83134400) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
PubChem CID83134400
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
SMILESCCOCCCOc1ccc(C#CCCl)c(C)c1
InChIInChI=1S/C15H19ClO2/c1-3-17-10-5-11-18-15-8-7-14(6-4-9-16)13(2)12-15/h7-8,12H,3,5,9-11H2,1-2H3
InChIKeyYLTMQZYDBPCLHP-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
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-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene (CID 83134400) is 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene is CCOCCCOc1ccc(C#CCCl)c(C)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene?
The InChIKey is YLTMQZYDBPCLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-3-17-10-5-11-18-15-8-7-14(6-4-9-16)13(2)12-15/h7-8,12H,3,5,9-11H2,1-2H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene?
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene has a molecular weight of 266.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene is sourced from PubChem (CID 83134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).