(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C24H15BrI2N2O4 — CID 126101257

About (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126101257) has the molecular formula C24H15BrI2N2O4 and a molecular weight of 729.11 g/mol. Its IUPAC name is (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

• Compound Name: (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• PubChem CID: 126101257
• Molecular Formula: C24H15BrI2N2O4
• Molecular Weight: 729.11 g/mol
• Exact Mass: 727.83
• IUPAC Name: (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
• SMILES: N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)OCO3
• InChI: InChI=1S/C24H15BrI2N2O4/c25-14-3-1-12(2-4-14)10-30-23-17(26)5-13(6-18(23)27)22-15-7-20-21(32-11-31-20)8-19(15)33-24(29)16(22)9-28/h1-8,22H,10-11,29H2/t22-/m1/s1
• InChIKey: GHACMVWXJIBGRH-JOCHJYFZSA-N
• XLogP: 6.18
• TPSA: 86.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The IUPAC name of (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126101257) is (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

What is the SMILES notation for (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The canonical SMILES for (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)OCO3.

What is the InChIKey of (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

The InChIKey is GHACMVWXJIBGRH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H15BrI2N2O4/c25-14-3-1-12(2-4-14)10-30-23-17(26)5-13(6-18(23)27)22-15-7-20-21(32-11-31-20)8-19(15)33-24(29)16(22)9-28/h1-8,22H,10-11,29H2/t22-/m1/s1.

What are the key properties of (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?

(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 729.11 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126101257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).