1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene

C17H15Cl — CID 154970944

IUPAC1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene
SMILESCC#CCc1ccccc1-c1ccc(C)cc1Cl
InChIInChI=1S/C17H15Cl/c1-3-4-7-14-8-5-6-9-15(14)16-11-10-13(2)12-17(16)18/h5-6,8-12H,7H2,1-2H3
InChIKeyKCYXKHAEVXPSDR-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.88
Rot. Bonds2

About 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene

1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene (PubChem CID 154970944) has the molecular formula C17H15Cl and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene
PubChem CID154970944
Molecular FormulaC17H15Cl
Molecular Weight254.76 g/mol
Exact Mass254.09
IUPAC Name1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene
SMILESCC#CCc1ccccc1-c1ccc(C)cc1Cl
InChIInChI=1S/C17H15Cl/c1-3-4-7-14-8-5-6-9-15(14)16-11-10-13(2)12-17(16)18/h5-6,8-12H,7H2,1-2H3
InChIKeyKCYXKHAEVXPSDR-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-but-2-ynyl-2-chlorobenzene
CID 69199854
[2,6-bis(2-chloro-4-methylphenyl)phenyl]methanamine
CID 166447795
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
1-[2-(chloromethyl)phenyl]-2,4-dimethylbenzene
CID 43840277
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833
2,4-dimethyl-1-(2-propylphenyl)benzene
CID 123254969
1,2-dichloro-4-methylbenzene;1,3-xylene
CID 158244707
4-bromo-2-chloro-1-(2-methylphenyl)benzene
CID 174455914
2-[2-[(4-chlorophenyl)methyl]phenyl]-1,4-dimethylbenzene
CID 174900515
6-(2-chloro-4-methylphenyl)pyridin-2-amine
CID 165447815
6-(2-chloro-4-methylphenyl)pyridin-3-amine
CID 144687572
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene?
The IUPAC name of 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene (CID 154970944) is 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene?
The canonical SMILES for 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene is CC#CCc1ccccc1-c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene?
The InChIKey is KCYXKHAEVXPSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl/c1-3-4-7-14-8-5-6-9-15(14)16-11-10-13(2)12-17(16)18/h5-6,8-12H,7H2,1-2H3.
What are the key properties of 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene?
1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene has a molecular weight of 254.76 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene is sourced from PubChem (CID 154970944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).