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

C31H31NO6 — CID 18809683

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

1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809683) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18809683
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OCC
• InChI: InChI=1S/C31H31NO6/c1-4-6-17-37-25-16-13-21(18-26(25)36-5-2)28-27-29(33)23-9-7-8-10-24(23)38-30(27)31(34)32(28)19-20-11-14-22(35-3)15-12-20/h7-16,18,28H,4-6,17,19H2,1-3H3
• InChIKey: RBWBHHIPDZQUBC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	6.12
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 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809683) is 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OCC.

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

The InChIKey is RBWBHHIPDZQUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-6-17-37-25-16-13-21(18-26(25)36-5-2)28-27-29(33)23-9-7-8-10-24(23)38-30(27)31(34)32(28)19-20-11-14-22(35-3)15-12-20/h7-16,18,28H,4-6,17,19H2,1-3H3.

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

1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 513.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).