(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H25NO6 — CID 40851361

About (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40851361) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 40851361
• Molecular Formula: C29H25NO6
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.17
• IUPAC Name: (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C29H25NO6/c1-2-3-13-33-20-8-6-7-19(15-20)26-25-27(31)21-9-4-5-10-22(21)36-28(25)29(32)30(26)16-18-11-12-23-24(14-18)35-17-34-23/h4-12,14-15,26H,2-3,13,16-17H2,1H3/t26-/m0/s1
• InChIKey: MBZPYIHXTPDIDB-SANMLTNESA-N
• XLogP: 5.45
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40851361) is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is MBZPYIHXTPDIDB-SANMLTNESA-N. The full InChI is InChI=1S/C29H25NO6/c1-2-3-13-33-20-8-6-7-19(15-20)26-25-27(31)21-9-4-5-10-22(21)36-28(25)29(32)30(26)16-18-11-12-23-24(14-18)35-17-34-23/h4-12,14-15,26H,2-3,13,16-17H2,1H3/t26-/m0/s1.

What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 483.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).