1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H32N2O5 — CID 18819913

About 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819913) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819913
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H32N2O5/c1-17(2)12-13-37-23-11-10-21(16-25(23)36-6)28-27-29(34)22-14-18(3)19(4)15-24(22)38-30(27)31(35)33(28)26-9-7-8-20(5)32-26/h7-11,14-17,28H,12-13H2,1-6H3
• InChIKey: HYQNKKFWLVLCAO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819913) is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C.

What is the InChIKey of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is HYQNKKFWLVLCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-17(2)12-13-37-23-11-10-21(16-25(23)36-6)28-27-29(34)22-14-18(3)19(4)15-24(22)38-30(27)31(35)33(28)26-9-7-8-20(5)32-26/h7-11,14-17,28H,12-13H2,1-6H3.

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

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 512.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).