7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H38ClNO6 — CID 18882873

About 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882873) has the molecular formula C31H38ClNO6 and a molecular weight of 556.10 g/mol. Its IUPAC name is 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882873
• Molecular Formula: C31H38ClNO6
• Molecular Weight: 556.10 g/mol
• Exact Mass: 555.24
• IUPAC Name: 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C31H38ClNO6/c1-7-36-26-16-21(9-10-24(26)38-14-11-18(2)3)28-27-29(34)22-17-23(32)20(6)15-25(22)39-30(27)31(35)33(28)12-8-13-37-19(4)5/h9-10,15-19,28H,7-8,11-14H2,1-6H3
• InChIKey: UEJIBLVJYWJKLR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.10
LogP ≤ 5	6.94
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 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882873) is 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)ccc1OCCC(C)C.

What is the InChIKey of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UEJIBLVJYWJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClNO6/c1-7-36-26-16-21(9-10-24(26)38-14-11-18(2)3)28-27-29(34)22-17-23(32)20(6)15-25(22)39-30(27)31(35)33(28)12-8-13-37-19(4)5/h9-10,15-19,28H,7-8,11-14H2,1-6H3.

What are the key properties of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 556.10 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).