7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H32ClNO4 — CID 18882384

About 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882384) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882384
• Molecular Formula: C28H32ClNO4
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.20
• IUPAC Name: 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1cccc(OCCC(C)C)c1
• InChI: InChI=1S/C28H32ClNO4/c1-5-6-7-12-30-25(19-9-8-10-20(15-19)33-13-11-17(2)3)24-26(31)21-16-22(29)18(4)14-23(21)34-27(24)28(30)32/h8-10,14-17,25H,5-7,11-13H2,1-4H3
• InChIKey: QTQYEMRUUQJOTD-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	6.92
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-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882384) is 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1cccc(OCCC(C)C)c1.

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

The InChIKey is QTQYEMRUUQJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-5-6-7-12-30-25(19-9-8-10-20(15-19)33-13-11-17(2)3)24-26(31)21-16-22(29)18(4)14-23(21)34-27(24)28(30)32/h8-10,14-17,25H,5-7,11-13H2,1-4H3.

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

7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.02 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).