(1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H19ClN2O6 — CID 1423939

About (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 1423939) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 1423939
• Molecular Formula: C26H19ClN2O6
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.09
• IUPAC Name: (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H19ClN2O6/c1-34-19-8-5-15(6-9-19)11-12-28-23(16-3-2-4-18(13-16)29(32)33)22-24(30)20-14-17(27)7-10-21(20)35-25(22)26(28)31/h2-10,13-14,23H,11-12H2,1H3/t23-/m1/s1
• InChIKey: OPXXCTJNJCCGJO-HSZRJFAPSA-N
• XLogP: 5.15
• TPSA: 102.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 1423939) is (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is OPXXCTJNJCCGJO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-34-19-8-5-15(6-9-19)11-12-28-23(16-3-2-4-18(13-16)29(32)33)22-24(30)20-14-17(27)7-10-21(20)35-25(22)26(28)31/h2-10,13-14,23H,11-12H2,1H3/t23-/m1/s1.

What are the key properties of (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 490.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 1423939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).