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

C29H23ClF3NO4 — CID 18853687

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

7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853687) has the molecular formula C29H23ClF3NO4 and a molecular weight of 541.95 g/mol. Its IUPAC name is 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18853687
• Molecular Formula: C29H23ClF3NO4
• Molecular Weight: 541.95 g/mol
• Exact Mass: 541.13
• IUPAC Name: 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)CCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H23ClF3NO4/c1-16(2)11-12-37-21-8-3-5-17(13-21)25-24-26(35)22-15-19(30)9-10-23(22)38-27(24)28(36)34(25)20-7-4-6-18(14-20)29(31,32)33/h3-10,13-16,25H,11-12H2,1-2H3
• InChIKey: SFOHPPBNDZMYNV-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.95
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853687) is 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is SFOHPPBNDZMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3NO4/c1-16(2)11-12-37-21-8-3-5-17(13-21)25-24-26(35)22-15-19(30)9-10-23(22)38-27(24)28(36)34(25)20-7-4-6-18(14-20)29(31,32)33/h3-10,13-16,25H,11-12H2,1-2H3.

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

7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.95 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).