1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H30N2O5S — CID 4708024

About 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708024) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4708024
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC
• InChI: InChI=1S/C29H30N2O5S/c1-7-8-11-35-21-10-9-19(14-23(21)34-6)25-24-26(32)20-12-15(2)16(3)13-22(20)36-27(24)28(33)31(25)29-30-17(4)18(5)37-29/h9-10,12-14,25H,7-8,11H2,1-6H3
• InChIKey: YZRXTPGROJJLRL-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708024) is 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OC.

What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is YZRXTPGROJJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-7-8-11-35-21-10-9-19(14-23(21)34-6)25-24-26(32)20-12-15(2)16(3)13-22(20)36-27(24)28(33)31(25)29-30-17(4)18(5)37-29/h9-10,12-14,25H,7-8,11H2,1-6H3.

What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 518.64 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).