4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene

C19H19ClO — CID 63418429

IUPAC4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(COc2ccc(C#CCCCl)cc2)cc1C
InChIInChI=1S/C19H19ClO/c1-15-6-7-18(13-16(15)2)14-21-19-10-8-17(9-11-19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3
InChIKeyQMEKBQAVEPZSKX-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.86
Rot. Bonds4

About 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene

4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene (PubChem CID 63418429) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
PubChem CID63418429
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
SMILESCc1ccc(COc2ccc(C#CCCCl)cc2)cc1C
InChIInChI=1S/C19H19ClO/c1-15-6-7-18(13-16(15)2)14-21-19-10-8-17(9-11-19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3
InChIKeyQMEKBQAVEPZSKX-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.86
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-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 107309244
4-[(3-chlorophenoxy)methyl]-1,2-dimethylbenzene
CID 64764553
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-[4-(4-chlorobut-1-ynyl)phenoxy]aniline
CID 170468687
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene (CID 63418429) is 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene is Cc1ccc(COc2ccc(C#CCCCl)cc2)cc1C.
What is the InChIKey of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene?
The InChIKey is QMEKBQAVEPZSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-15-6-7-18(13-16(15)2)14-21-19-10-8-17(9-11-19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3.
What are the key properties of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene?
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene has a molecular weight of 298.81 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 63418429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).