5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine

C27H29ClN2O — CID 163976853

About 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine (PubChem CID 163976853) has the molecular formula C27H29ClN2O and a molecular weight of 433.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine
• PubChem CID: 163976853
• Molecular Formula: C27H29ClN2O
• Molecular Weight: 433.00 g/mol
• Exact Mass: 432.20
• IUPAC Name: 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine
• SMILES: CC1=CC(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)CC=C1OCCN1CCCCC1
• InChI: InChI=1S/C27H29ClN2O/c1-21-19-22(6-14-27(21)31-18-17-30-15-3-2-4-16-30)5-12-26-13-9-24(20-29-26)23-7-10-25(28)11-8-23/h7-11,13-14,19-20,22H,2-4,6,15-18H2,1H3
• InChIKey: SUXDDQCKBSETAS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.00
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine?

The IUPAC name of 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine (CID 163976853) is 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine?

The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine is CC1=CC(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)CC=C1OCCN1CCCCC1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine?

The InChIKey is SUXDDQCKBSETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O/c1-21-19-22(6-14-27(21)31-18-17-30-15-3-2-4-16-30)5-12-26-13-9-24(20-29-26)23-7-10-25(28)11-8-23/h7-11,13-14,19-20,22H,2-4,6,15-18H2,1H3.

What are the key properties of 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine?

5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine has a molecular weight of 433.00 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine is sourced from PubChem (CID 163976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).