1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene

C19H17Cl — CID 139750869

IUPAC1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17Cl/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20)15-13-18/h2,6-9,12-15H,1,3-5H2
InChIKeyDSTFYQCNUCNFAF-UHFFFAOYSA-N
MW280.80 g/mol
LogP5.25
Rot. Bonds4

About 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene

1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene (PubChem CID 139750869) has the molecular formula C19H17Cl and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
PubChem CID139750869
Molecular FormulaC19H17Cl
Molecular Weight280.80 g/mol
Exact Mass280.10
IUPAC Name1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17Cl/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20)15-13-18/h2,6-9,12-15H,1,3-5H2
InChIKeyDSTFYQCNUCNFAF-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
CID 139754665
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 139750882
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
CID 139750900
4-hex-5-enylbenzonitrile
CID 582246
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene (CID 139750869) is 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene is C=CCCCc1ccc(C#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
The InChIKey is DSTFYQCNUCNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20)15-13-18/h2,6-9,12-15H,1,3-5H2.
What are the key properties of 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene?
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene has a molecular weight of 280.80 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139750869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).