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

C28H25ClN2O4 — CID 5002759

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

7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5002759) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 5002759
• Molecular Formula: C28H25ClN2O4
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.15
• IUPAC Name: 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)n1
• InChI: InChI=1S/C28H25ClN2O4/c1-16(2)12-13-34-20-8-5-7-18(14-20)25-24-26(32)21-15-19(29)10-11-22(21)35-27(24)28(33)31(25)23-9-4-6-17(3)30-23/h4-11,14-16,25H,12-13H2,1-3H3
• InChIKey: AHQZKVVWDSUKFR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5002759) is 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)n1.

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

The InChIKey is AHQZKVVWDSUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-16(2)12-13-34-20-8-5-7-18(14-20)25-24-26(32)21-15-19(29)10-11-22(21)35-27(24)28(33)31(25)23-9-4-6-17(3)30-23/h4-11,14-16,25H,12-13H2,1-3H3.

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

7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 488.97 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).