1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H37NO5 — CID 18880814

About 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880814) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18880814
• Molecular Formula: C30H37NO5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.27
• IUPAC Name: 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C30H37NO5/c1-7-8-9-13-31-26(21-10-11-23(24(17-21)34-6)35-14-12-18(2)3)25-27(32)22-16-19(4)15-20(5)28(22)36-29(25)30(31)33/h10-11,15-18,26H,7-9,12-14H2,1-6H3
• InChIKey: LKJURYUFGBVZAB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880814) is 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is LKJURYUFGBVZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-7-8-9-13-31-26(21-10-11-23(24(17-21)34-6)35-14-12-18(2)3)25-27(32)22-16-19(4)15-20(5)28(22)36-29(25)30(31)33/h10-11,15-18,26H,7-9,12-14H2,1-6H3.

What are the key properties of 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.63 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).