1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H28ClNO5 — CID 18809835

About 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809835) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18809835
• Molecular Formula: C30H28ClNO5
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C30H28ClNO5/c1-4-5-14-36-24-13-11-19(16-25(24)35-3)27-26-28(33)21-15-18(2)10-12-23(21)37-29(26)30(34)32(27)17-20-8-6-7-9-22(20)31/h6-13,15-16,27H,4-5,14,17H2,1-3H3
• InChIKey: NEAASDINUSSJHT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	6.69
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 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809835) is 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC.

What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is NEAASDINUSSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-4-5-14-36-24-13-11-19(16-25(24)35-3)27-26-28(33)21-15-18(2)10-12-23(21)37-29(26)30(34)32(27)17-20-8-6-7-9-22(20)31/h6-13,15-16,27H,4-5,14,17H2,1-3H3.

What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 518.01 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).