7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO4 — CID 18882576

About 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882576) has the molecular formula C31H30ClNO4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882576
• Molecular Formula: C31H30ClNO4
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.19
• IUPAC Name: 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)c1
• InChI: InChI=1S/C31H30ClNO4/c1-4-5-6-14-36-23-9-7-8-22(16-23)28-27-29(34)24-17-25(32)20(3)15-26(24)37-30(27)31(35)33(28)18-21-12-10-19(2)11-13-21/h7-13,15-17,28H,4-6,14,18H2,1-3H3
• InChIKey: AFHCAZIAZVFZHX-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882576) is 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)c1.

What is the InChIKey of 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is AFHCAZIAZVFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO4/c1-4-5-6-14-36-23-9-7-8-22(16-23)28-27-29(34)24-17-25(32)20(3)15-26(24)37-30(27)31(35)33(28)18-21-12-10-19(2)11-13-21/h7-13,15-17,28H,4-6,14,18H2,1-3H3.

What are the key properties of 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 516.04 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).