(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one

C22H26ClF2NO3 — CID 167131685

About (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one

(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one (PubChem CID 167131685) has the molecular formula C22H26ClF2NO3 and a molecular weight of 425.90 g/mol. Its IUPAC name is (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one
• PubChem CID: 167131685
• Molecular Formula: C22H26ClF2NO3
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.16
• IUPAC Name: (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one
• SMILES: COCCc1cc(C(=O)/C=C/CC2(O)CCC(F)(F)C(C)C2)c2c(Cl)cccn12
• InChI: InChI=1S/C22H26ClF2NO3/c1-15-14-21(28,9-10-22(15,24)25)8-3-6-19(27)17-13-16(7-12-29-2)26-11-4-5-18(23)20(17)26/h3-6,11,13,15,28H,7-10,12,14H2,1-2H3/b6-3+
• InChIKey: IEOQABINVDRNIC-ZZXKWVIFSA-N
• XLogP: 5.10
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one?

The IUPAC name of (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one (CID 167131685) is (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one.

What is the SMILES notation for (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one?

The canonical SMILES for (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one is COCCc1cc(C(=O)/C=C/CC2(O)CCC(F)(F)C(C)C2)c2c(Cl)cccn12.

What is the InChIKey of (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one?

The InChIKey is IEOQABINVDRNIC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H26ClF2NO3/c1-15-14-21(28,9-10-22(15,24)25)8-3-6-19(27)17-13-16(7-12-29-2)26-11-4-5-18(23)20(17)26/h3-6,11,13,15,28H,7-10,12,14H2,1-2H3/b6-3+.

What are the key properties of (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one?

(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one has a molecular weight of 425.90 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one is sourced from PubChem (CID 167131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).