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

C28H33NO6 — CID 18880574

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

2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880574) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18880574
• Molecular Formula: C28H33NO6
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.23
• IUPAC Name: 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C
• InChI: InChI=1S/C28H33NO6/c1-16(2)9-12-34-21-8-7-19(15-22(21)33-5)24-23-25(31)20-14-17(3)13-18(4)26(20)35-27(23)28(32)29(24)10-6-11-30/h7-8,13-16,24,30H,6,9-12H2,1-5H3
• InChIKey: MYKPTHYKKCQOLZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880574) is 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C.

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

The InChIKey is MYKPTHYKKCQOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-16(2)9-12-34-21-8-7-19(15-22(21)33-5)24-23-25(31)20-14-17(3)13-18(4)26(20)35-27(23)28(32)29(24)10-6-11-30/h7-8,13-16,24,30H,6,9-12H2,1-5H3.

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

2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 479.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).