(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H31NO6 — CID 27315360

About (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27315360) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27315360
• Molecular Formula: C28H31NO6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OCC
• InChI: InChI=1S/C28H31NO6/c1-3-5-14-34-22-13-12-18(16-23(22)32-4-2)25-24-26(30)20-10-6-7-11-21(20)35-27(24)28(31)29(25)17-19-9-8-15-33-19/h6-7,10-13,16,19,25H,3-5,8-9,14-15,17H2,1-2H3/t19-,25-/m0/s1
• InChIKey: QKEZGXPOPJZJJR-DFBJGRDBSA-N
• XLogP: 5.09
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.09
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)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27315360) is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OCC.

What is the InChIKey of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QKEZGXPOPJZJJR-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H31NO6/c1-3-5-14-34-22-13-12-18(16-23(22)32-4-2)25-24-26(30)20-10-6-7-11-21(20)35-27(24)28(31)29(25)17-19-9-8-15-33-19/h6-7,10-13,16,19,25H,3-5,8-9,14-15,17H2,1-2H3/t19-,25-/m0/s1.

What are the key properties of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 477.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27315360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).