3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid

C21H16INO6 — CID 73007792

About 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid

3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 73007792) has the molecular formula C21H16INO6 and a molecular weight of 505.26 g/mol. Its IUPAC name is 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
• PubChem CID: 73007792
• Molecular Formula: C21H16INO6
• Molecular Weight: 505.26 g/mol
• Exact Mass: 505.00
• IUPAC Name: 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid
• SMILES: COc1cc(I)c(C(=Cc2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC
• InChI: InChI=1S/C21H16INO6/c1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20/h3-9H,10H2,1-2H3,(H,24,25)
• InChIKey: DGUFPWUSKKJMTA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.26
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?

The IUPAC name of 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid (CID 73007792) is 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid.

What is the SMILES notation for 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?

The canonical SMILES for 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(I)c(C(=Cc2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.

What is the InChIKey of 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?

The InChIKey is DGUFPWUSKKJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16INO6/c1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20/h3-9H,10H2,1-2H3,(H,24,25).

What are the key properties of 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid?

3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 505.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 73007792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).