6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H29NO4 — CID 19108952

About 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108952) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19108952
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1cccc(OCCC(C)C)c1
• InChI: InChI=1S/C27H29NO4/c1-6-11-28-24(19-8-7-9-20(15-19)31-12-10-16(2)3)23-25(29)22-18(5)13-17(4)14-21(22)32-26(23)27(28)30/h6-9,13-16,24H,1,10-12H2,2-5H3
• InChIKey: AXEBZPUECOLRDB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108952) is 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1cccc(OCCC(C)C)c1.

What is the InChIKey of 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is AXEBZPUECOLRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-6-11-28-24(19-8-7-9-20(15-19)31-12-10-16(2)3)23-25(29)22-18(5)13-17(4)14-21(22)32-26(23)27(28)30/h6-9,13-16,24H,1,10-12H2,2-5H3.

What are the key properties of 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 431.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).