1-chloro-4-(4-pent-1-ynylphenyl)benzene

C17H15Cl — CID 19386294

IUPAC1-chloro-4-(4-pent-1-ynylphenyl)benzene
SMILESCCCC#Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15Cl/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h6-13H,2-3H2,1H3
InChIKeyCMJHWUBIORYWOL-UHFFFAOYSA-N
MW254.76 g/mol
LogP5.16
Rot. Bonds2

About 1-chloro-4-(4-pent-1-ynylphenyl)benzene

1-chloro-4-(4-pent-1-ynylphenyl)benzene (PubChem CID 19386294) has the molecular formula C17H15Cl and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-chloro-4-(4-pent-1-ynylphenyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(4-pent-1-ynylphenyl)benzene
PubChem CID19386294
Molecular FormulaC17H15Cl
Molecular Weight254.76 g/mol
Exact Mass254.09
IUPAC Name1-chloro-4-(4-pent-1-ynylphenyl)benzene
SMILESCCCC#Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15Cl/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h6-13H,2-3H2,1H3
InChIKeyCMJHWUBIORYWOL-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.76
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-pent-1-ynylphenyl)benzene?
The IUPAC name of 1-chloro-4-(4-pent-1-ynylphenyl)benzene (CID 19386294) is 1-chloro-4-(4-pent-1-ynylphenyl)benzene.
What is the SMILES notation for 1-chloro-4-(4-pent-1-ynylphenyl)benzene?
The canonical SMILES for 1-chloro-4-(4-pent-1-ynylphenyl)benzene is CCCC#Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-(4-pent-1-ynylphenyl)benzene?
The InChIKey is CMJHWUBIORYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h6-13H,2-3H2,1H3.
What are the key properties of 1-chloro-4-(4-pent-1-ynylphenyl)benzene?
1-chloro-4-(4-pent-1-ynylphenyl)benzene has a molecular weight of 254.76 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-pent-1-ynylphenyl)benzene is sourced from PubChem (CID 19386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).