3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione

C25H24N2O6 — CID 18982180

About 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione

3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 18982180) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 18982180
• Molecular Formula: C25H24N2O6
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.16
• IUPAC Name: 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
• SMILES: CC1(C)Oc2ccc(-c3c(NCCO)c(=O)c3=O)cc2C(N2Cc3ccccc3C2=O)C1O
• InChI: InChI=1S/C25H24N2O6/c1-25(2)23(31)20(27-12-14-5-3-4-6-15(14)24(27)32)16-11-13(7-8-17(16)33-25)18-19(26-9-10-28)22(30)21(18)29/h3-8,11,20,23,26,28,31H,9-10,12H2,1-2H3
• InChIKey: VAIQPBXUTOOUMQ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione (CID 18982180) is 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione is CC1(C)Oc2ccc(-c3c(NCCO)c(=O)c3=O)cc2C(N2Cc3ccccc3C2=O)C1O.

What is the InChIKey of 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is VAIQPBXUTOOUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2)23(31)20(27-12-14-5-3-4-6-15(14)24(27)32)16-11-13(7-8-17(16)33-25)18-19(26-9-10-28)22(30)21(18)29/h3-8,11,20,23,26,28,31H,9-10,12H2,1-2H3.

What are the key properties of 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione?

3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 448.48 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18982180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).