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

C30H30N2O5 — CID 4589577

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

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4589577) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-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]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4589577
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H30N2O5/c1-17(2)13-14-36-23-12-10-20(16-24(23)35-5)27-26-28(33)21-15-18(3)9-11-22(21)37-29(26)30(34)32(27)25-8-6-7-19(4)31-25/h6-12,15-17,27H,13-14H2,1-5H3
• InChIKey: VZLXFWUDIWGHJE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.99
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]-7-methyl-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]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4589577) is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-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]-7-methyl-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]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)ccc1OCCC(C)C.

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

The InChIKey is VZLXFWUDIWGHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-17(2)13-14-36-23-12-10-20(16-24(23)35-5)27-26-28(33)21-15-18(3)9-11-22(21)37-29(26)30(34)32(27)25-8-6-7-19(4)31-25/h6-12,15-17,27H,13-14H2,1-5H3.

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

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 498.58 g/mol, XLogP of 5.99, 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]-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4589577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).