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

C25H22ClIN2O4 — CID 1316138

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

(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1316138) has the molecular formula C25H22ClIN2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 1316138
• Molecular Formula: C25H22ClIN2O4
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.03
• IUPAC Name: (4R)-2-amino-4-[4-[(2-chlorophenyl)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)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H22ClIN2O4/c1-2-31-21-11-15(10-18(27)24(21)32-13-14-6-3-4-7-17(14)26)22-16(12-28)25(29)33-20-9-5-8-19(30)23(20)22/h3-4,6-7,10-11,22H,2,5,8-9,13,29H2,1H3/t22-/m1/s1
• InChIKey: OICMQRMHJSDCCQ-JOCHJYFZSA-N
• XLogP: 5.74
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	5.74
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 (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1316138) is (4R)-2-amino-4-[4-[(2-chlorophenyl)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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[4-[(2-chlorophenyl)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)c1OCc1ccccc1Cl.

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

The InChIKey is OICMQRMHJSDCCQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClIN2O4/c1-2-31-21-11-15(10-18(27)24(21)32-13-14-6-3-4-7-17(14)26)22-16(12-28)25(29)33-20-9-5-8-19(30)23(20)22/h3-4,6-7,10-11,22H,2,5,8-9,13,29H2,1H3/t22-/m1/s1.

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

(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 576.82 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1316138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).