2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate

C25H29NO5S2 — CID 155557926

About 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate

2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate (PubChem CID 155557926) has the molecular formula C25H29NO5S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate
• PubChem CID: 155557926
• Molecular Formula: C25H29NO5S2
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate
• SMILES: COc1cc(/C=C/C(=O)c2ccc(OCCSC(=S)N3CCCC3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C25H29NO5S2/c1-28-22-16-18(17-23(29-2)24(22)30-3)6-11-21(27)19-7-9-20(10-8-19)31-14-15-33-25(32)26-12-4-5-13-26/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-6+
• InChIKey: UAPXBSVFPFTIQZ-IZZDOVSWSA-N
• XLogP: 5.10
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate?

The IUPAC name of 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate (CID 155557926) is 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate.

What is the SMILES notation for 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate?

The canonical SMILES for 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate is COc1cc(/C=C/C(=O)c2ccc(OCCSC(=S)N3CCCC3)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate?

The InChIKey is UAPXBSVFPFTIQZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H29NO5S2/c1-28-22-16-18(17-23(29-2)24(22)30-3)6-11-21(27)19-7-9-20(10-8-19)31-14-15-33-25(32)26-12-4-5-13-26/h6-11,16-17H,4-5,12-15H2,1-3H3/b11-6+.

What are the key properties of 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate?

2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate has a molecular weight of 487.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 155557926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).