prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate

C31H21BrN2O4S — CID 143568593

About prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate

prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate (PubChem CID 143568593) has the molecular formula C31H21BrN2O4S and a molecular weight of 597.49 g/mol. Its IUPAC name is prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate
• PubChem CID: 143568593
• Molecular Formula: C31H21BrN2O4S
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.04
• IUPAC Name: prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate
• SMILES: C=CCOC(=O)C(Oc1nc(-c2cccs2)cc(-c2ccc(-c3ccc(Br)cc3)o2)c1C#N)c1ccccc1
• InChI: InChI=1S/C31H21BrN2O4S/c1-2-16-36-31(35)29(21-7-4-3-5-8-21)38-30-24(19-33)23(18-25(34-30)28-9-6-17-39-28)27-15-14-26(37-27)20-10-12-22(32)13-11-20/h2-15,17-18,29H,1,16H2
• InChIKey: WFEOWTGOICYAQQ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 85.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate?

The IUPAC name of prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate (CID 143568593) is prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate.

What is the SMILES notation for prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate?

The canonical SMILES for prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate is C=CCOC(=O)C(Oc1nc(-c2cccs2)cc(-c2ccc(-c3ccc(Br)cc3)o2)c1C#N)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate?

The InChIKey is WFEOWTGOICYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN2O4S/c1-2-16-36-31(35)29(21-7-4-3-5-8-21)38-30-24(19-33)23(18-25(34-30)28-9-6-17-39-28)27-15-14-26(37-27)20-10-12-22(32)13-11-20/h2-15,17-18,29H,1,16H2.

What are the key properties of prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate?

prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate has a molecular weight of 597.49 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate is sourced from PubChem (CID 143568593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).