1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene

C20H21Cl — CID 174446614

IUPAC1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
SMILESCCCCCCc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21Cl/c1-2-3-4-5-7-18-8-6-9-19(16-18)11-10-17-12-14-20(21)15-13-17/h6,8-9,12-16H,2-5,7H2,1H3
InChIKeyKMYAHCWZPXDSFS-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.86
Rot. Bonds5

About 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene

1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene (PubChem CID 174446614) has the molecular formula C20H21Cl and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
PubChem CID174446614
Molecular FormulaC20H21Cl
Molecular Weight296.84 g/mol
Exact Mass296.13
IUPAC Name1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
SMILESCCCCCCc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21Cl/c1-2-3-4-5-7-18-8-6-9-19(16-18)11-10-17-12-14-20(21)15-13-17/h6,8-9,12-16H,2-5,7H2,1H3
InChIKeyKMYAHCWZPXDSFS-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[2-(3-ethylphenyl)ethynyl]benzene
CID 174446619
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1-chloro-3-octylbenzene
CID 11458768
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,3-di(tetradecyl)benzene
CID 91053224
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-butyl-3-pent-1-ynylbenzene
CID 145057791
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene?
The IUPAC name of 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene (CID 174446614) is 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene is CCCCCCc1cccc(C#Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene?
The InChIKey is KMYAHCWZPXDSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl/c1-2-3-4-5-7-18-8-6-9-19(16-18)11-10-17-12-14-20(21)15-13-17/h6,8-9,12-16H,2-5,7H2,1H3.
What are the key properties of 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene?
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene has a molecular weight of 296.84 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene is sourced from PubChem (CID 174446614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).