2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene

C19H19ClO — CID 60800112

IUPAC2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
SMILESCc1ccc(COc2ccc(C)cc2C#CCCCl)cc1
InChIInChI=1S/C19H19ClO/c1-15-6-9-17(10-7-15)14-21-19-11-8-16(2)13-18(19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3
InChIKeyMBTQZXUXJLPRQJ-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.86
Rot. Bonds4

About 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene

2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene (PubChem CID 60800112) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
PubChem CID60800112
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
SMILESCc1ccc(COc2ccc(C)cc2C#CCCCl)cc1
InChIInChI=1S/C19H19ClO/c1-15-6-9-17(10-7-15)14-21-19-11-8-16(2)13-18(19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3
InChIKeyMBTQZXUXJLPRQJ-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

2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene (CID 60800112) is 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene is Cc1ccc(COc2ccc(C)cc2C#CCCCl)cc1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene?
The InChIKey is MBTQZXUXJLPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-15-6-9-17(10-7-15)14-21-19-11-8-16(2)13-18(19)5-3-4-12-20/h6-11,13H,4,12,14H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene?
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene 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 2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene is sourced from PubChem (CID 60800112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).