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

C16H19ClO — CID 63419429

IUPAC4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
SMILESCc1cc(C#CCCl)ccc1OCC1CCCC1
InChIInChI=1S/C16H19ClO/c1-13-11-14(7-4-10-17)8-9-16(13)18-12-15-5-2-3-6-15/h8-9,11,15H,2-3,5-6,10,12H2,1H3
InChIKeyGGCLYHUMVNONAR-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.15
Rot. Bonds3

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

4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene (PubChem CID 63419429) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
PubChem CID63419429
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
SMILESCc1cc(C#CCCl)ccc1OCC1CCCC1
InChIInChI=1S/C16H19ClO/c1-13-11-14(7-4-10-17)8-9-16(13)18-12-15-5-2-3-6-15/h8-9,11,15H,2-3,5-6,10,12H2,1H3
InChIKeyGGCLYHUMVNONAR-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.15
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

2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene
CID 138962091
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
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-(cyclopentylmethoxy)-2-methylbenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene (CID 63419429) is 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene is Cc1cc(C#CCCl)ccc1OCC1CCCC1.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene?
The InChIKey is GGCLYHUMVNONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-13-11-14(7-4-10-17)8-9-16(13)18-12-15-5-2-3-6-15/h8-9,11,15H,2-3,5-6,10,12H2,1H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene?
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene has a molecular weight of 262.78 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene is sourced from PubChem (CID 63419429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).