(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C25H16IN3O4 — CID 126102167

About (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126102167) has the molecular formula C25H16IN3O4 and a molecular weight of 549.32 g/mol. Its IUPAC name is (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

• Compound Name: (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• PubChem CID: 126102167
• Molecular Formula: C25H16IN3O4
• Molecular Weight: 549.32 g/mol
• Exact Mass: 549.02
• IUPAC Name: (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• SMILES: N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccccc2C#N)c(I)c1)OCO3
• InChI: InChI=1S/C25H16IN3O4/c26-19-7-14(5-6-20(19)30-12-16-4-2-1-3-15(16)10-27)24-17-8-22-23(32-13-31-22)9-21(17)33-25(29)18(24)11-28/h1-9,24H,12-13,29H2/t24-/m0/s1
• InChIKey: ILQSOKQKDFYPIX-DEOSSOPVSA-N
• XLogP: 4.69
• TPSA: 110.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.32
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The IUPAC name of (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126102167) is (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

What is the SMILES notation for (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The canonical SMILES for (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccccc2C#N)c(I)c1)OCO3.

What is the InChIKey of (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The InChIKey is ILQSOKQKDFYPIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H16IN3O4/c26-19-7-14(5-6-20(19)30-12-16-4-2-1-3-15(16)10-27)24-17-8-22-23(32-13-31-22)9-21(17)33-25(29)18(24)11-28/h1-9,24H,12-13,29H2/t24-/m0/s1.

What are the key properties of (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 549.32 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126102167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).