(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H17ClN2O4 — CID 1002331

About (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1002331) has the molecular formula C26H17ClN2O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 1002331
• Molecular Formula: C26H17ClN2O4
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.09
• IUPAC Name: (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H17ClN2O4/c27-19-10-4-1-7-15(19)14-31-20-11-5-2-8-16(20)22-18(13-28)25(29)33-24-17-9-3-6-12-21(17)32-26(30)23(22)24/h1-12,22H,14,29H2/t22-/m1/s1
• InChIKey: NVGBNPLCVJHZLU-JOCHJYFZSA-N
• XLogP: 5.24
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1002331) is (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccccc1OCc1ccccc1Cl.

What is the InChIKey of (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is NVGBNPLCVJHZLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H17ClN2O4/c27-19-10-4-1-7-15(19)14-31-20-11-5-2-8-16(20)22-18(13-28)25(29)33-24-17-9-3-6-12-21(17)32-26(30)23(22)24/h1-12,22H,14,29H2/t22-/m1/s1.

What are the key properties of (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 456.89 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).