2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid

C27H30ClNO11 — CID 68513478

About 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid

2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid (PubChem CID 68513478) has the molecular formula C27H30ClNO11 and a molecular weight of 579.99 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
• PubChem CID: 68513478
• Molecular Formula: C27H30ClNO11
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.15
• IUPAC Name: 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
• SMILES: COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CO.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C23H24ClNO5.C4H6O6/c1-25-9-8-14(16(25)12-26)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24;5-1(3(7)8)2(6)4(9)10/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: BOOFNNWECZCARR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 187.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid (CID 68513478) is 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid is COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1C1CCN(C)C1CO.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid?

The InChIKey is BOOFNNWECZCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5.C4H6O6/c1-25-9-8-14(16(25)12-26)21-19(28-2)11-20(29-3)22-17(27)10-18(30-23(21)22)13-6-4-5-7-15(13)24;5-1(3(7)8)2(6)4(9)10/h4-7,10-11,14,16,26H,8-9,12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid?

2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid has a molecular weight of 579.99 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 68513478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).