4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene

C14H17ClO — CID 63214465

IUPAC4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
SMILESCCCOc1ccc(C#CCCCl)cc1C
InChIInChI=1S/C14H17ClO/c1-3-10-16-14-8-7-13(11-12(14)2)6-4-5-9-15/h7-8,11H,3,5,9-10H2,1-2H3
InChIKeyFOIBTPWVXRTFJC-UHFFFAOYSA-N
MW236.74 g/mol
LogP3.76
Rot. Bonds4

About 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene

4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene (PubChem CID 63214465) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
PubChem CID63214465
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
SMILESCCCOc1ccc(C#CCCCl)cc1C
InChIInChI=1S/C14H17ClO/c1-3-10-16-14-8-7-13(11-12(14)2)6-4-5-9-15/h7-8,11H,3,5,9-10H2,1-2H3
InChIKeyFOIBTPWVXRTFJC-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 106728229
2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982308
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene (CID 63214465) is 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene is CCCOc1ccc(C#CCCCl)cc1C.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene?
The InChIKey is FOIBTPWVXRTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO/c1-3-10-16-14-8-7-13(11-12(14)2)6-4-5-9-15/h7-8,11H,3,5,9-10H2,1-2H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene?
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene has a molecular weight of 236.74 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene is sourced from PubChem (CID 63214465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).