4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

C23H29Cl2N3O2S — CID 142142579

About 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one

4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (PubChem CID 142142579) has the molecular formula C23H29Cl2N3O2S and a molecular weight of 482.48 g/mol. Its IUPAC name is 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.

Molecular Properties

• Compound Name: 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
• PubChem CID: 142142579
• Molecular Formula: C23H29Cl2N3O2S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 481.14
• IUPAC Name: 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
• SMILES: C/C=C(\C=C(/C=C(\C)Cl)Sc1c(COCc2ccncc2)n(C)c(=O)n1C(C)C)CCl
• InChI: InChI=1S/C23H29Cl2N3O2S/c1-6-18(13-24)12-20(11-17(4)25)31-22-21(27(5)23(29)28(22)16(2)3)15-30-14-19-7-9-26-10-8-19/h6-12,16H,13-15H2,1-5H3/b17-11+,18-6+,20-12+
• InChIKey: LPNMXRVAWWAFSR-NZICLRJZSA-N
• XLogP: 6.18
• TPSA: 49.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?

The IUPAC name of 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one (CID 142142579) is 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one.

What is the SMILES notation for 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?

The canonical SMILES for 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is C/C=C(\C=C(/C=C(\C)Cl)Sc1c(COCc2ccncc2)n(C)c(=O)n1C(C)C)CCl.

What is the InChIKey of 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?

The InChIKey is LPNMXRVAWWAFSR-NZICLRJZSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2S/c1-6-18(13-24)12-20(11-17(4)25)31-22-21(27(5)23(29)28(22)16(2)3)15-30-14-19-7-9-26-10-8-19/h6-12,16H,13-15H2,1-5H3/b17-11+,18-6+,20-12+.

What are the key properties of 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one?

4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one has a molecular weight of 482.48 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E,6E)-2-chloro-6-(chloromethyl)octa-2,4,6-trien-4-yl]sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one is sourced from PubChem (CID 142142579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).