(1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H27NO5 — CID 27314851

About (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27314851) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27314851
• Molecular Formula: C29H27NO5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.19
• IUPAC Name: (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C29H27NO5/c1-19(2)33-17-9-16-30-26(20-10-8-13-22(18-20)34-21-11-4-3-5-12-21)25-27(31)23-14-6-7-15-24(23)35-28(25)29(30)32/h3-8,10-15,18-19,26H,9,16-17H2,1-2H3/t26-/m0/s1
• InChIKey: WBOHROSVYPWLIQ-SANMLTNESA-N
• XLogP: 5.95
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27314851) is (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is WBOHROSVYPWLIQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H27NO5/c1-19(2)33-17-9-16-30-26(20-10-8-13-22(18-20)34-21-11-4-3-5-12-21)25-27(31)23-14-6-7-15-24(23)35-28(25)29(30)32/h3-8,10-15,18-19,26H,9,16-17H2,1-2H3/t26-/m0/s1.

What are the key properties of (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 469.54 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).