(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C26H22IN3O4 — CID 126136086

About (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126136086) has the molecular formula C26H22IN3O4 and a molecular weight of 567.38 g/mol. Its IUPAC name is (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 126136086
• Molecular Formula: C26H22IN3O4
• Molecular Weight: 567.38 g/mol
• Exact Mass: 567.07
• IUPAC Name: (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H22IN3O4/c1-2-32-22-11-17(10-19(27)25(22)33-14-16-7-4-3-6-15(16)12-28)23-18(13-29)26(30)34-21-9-5-8-20(31)24(21)23/h3-4,6-7,10-11,23H,2,5,8-9,14,30H2,1H3/t23-/m1/s1
• InChIKey: MGTLWLVLDJRXPY-HSZRJFAPSA-N
• XLogP: 4.96
• TPSA: 118.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.38
LogP ≤ 5	4.96
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 (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126136086) is (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is MGTLWLVLDJRXPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22IN3O4/c1-2-32-22-11-17(10-19(27)25(22)33-14-16-7-4-3-6-15(16)12-28)23-18(13-29)26(30)34-21-9-5-8-20(31)24(21)23/h3-4,6-7,10-11,23H,2,5,8-9,14,30H2,1H3/t23-/m1/s1.

What are the key properties of (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 567.38 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126136086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).