4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane

C30H33ClFN3 — CID 157317221

IUPAC4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane
SMILESCC.FC1=CC=C(c2nc(C#CCCCCl)n(CCCc3ccccc3)c2-c2ccncc2)CC1
InChIInChI=1S/C28H27ClFN3.C2H6/c29-18-6-2-5-11-26-32-27(23-12-14-25(30)15-13-23)28(24-16-19-31-20-17-24)33(26)21-7-10-22-8-3-1-4-9-22;1-2/h1,3-4,8-9,12,14,16-17,19-20H,2,6-7,10,13,15,18,21H2;1-2H3
InChIKeyBDSZPRNLOYNNCB-UHFFFAOYSA-N
MW490.07 g/mol
LogP8.01
Rot. Bonds8

About 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane

4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane (PubChem CID 157317221) has the molecular formula C30H33ClFN3 and a molecular weight of 490.07 g/mol. Its IUPAC name is 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane.

Molecular Properties

Compound Name4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane
PubChem CID157317221
Molecular FormulaC30H33ClFN3
Molecular Weight490.07 g/mol
Exact Mass489.23
IUPAC Name4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane
SMILESCC.FC1=CC=C(c2nc(C#CCCCCl)n(CCCc3ccccc3)c2-c2ccncc2)CC1
InChIInChI=1S/C28H27ClFN3.C2H6/c29-18-6-2-5-11-26-32-27(23-12-14-25(30)15-13-23)28(24-16-19-31-20-17-24)33(26)21-7-10-22-8-3-1-4-9-22;1-2/h1,3-4,8-9,12,14,16-17,19-20H,2,6-7,10,13,15,18,21H2;1-2H3
InChIKeyBDSZPRNLOYNNCB-UHFFFAOYSA-N
XLogP8.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane?
The IUPAC name of 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane (CID 157317221) is 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane.
What is the SMILES notation for 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane?
The canonical SMILES for 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane is CC.FC1=CC=C(c2nc(C#CCCCCl)n(CCCc3ccccc3)c2-c2ccncc2)CC1.
What is the InChIKey of 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane?
The InChIKey is BDSZPRNLOYNNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3.C2H6/c29-18-6-2-5-11-26-32-27(23-12-14-25(30)15-13-23)28(24-16-19-31-20-17-24)33(26)21-7-10-22-8-3-1-4-9-22;1-2/h1,3-4,8-9,12,14,16-17,19-20H,2,6-7,10,13,15,18,21H2;1-2H3.
What are the key properties of 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane?
4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane has a molecular weight of 490.07 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloropent-1-ynyl)-5-(4-fluorocyclohexa-1,3-dien-1-yl)-3-(3-phenylpropyl)imidazol-4-yl]pyridine;ethane is sourced from PubChem (CID 157317221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).