methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate

C28H21NO9 — CID 75492497

About methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate (PubChem CID 75492497) has the molecular formula C28H21NO9 and a molecular weight of 515.47 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate
• PubChem CID: 75492497
• Molecular Formula: C28H21NO9
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.12
• IUPAC Name: methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate
• SMILES: COC(=O)CC(c1ccc2ncccc2c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
• InChI: InChI=1S/C28H21NO9/c1-37-22(34)11-16(13-4-6-17-14(9-13)3-2-8-29-17)23-20(32)12-21(33)24-25(35)26(36)27(38-28(23)24)15-5-7-18(30)19(31)10-15/h2-10,12,16,30-33,36H,11H2,1H3
• InChIKey: BEFSJYDSBLFNQS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate?

The IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate (CID 75492497) is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate.

What is the SMILES notation for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate?

The canonical SMILES for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate is COC(=O)CC(c1ccc2ncccc2c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.

What is the InChIKey of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate?

The InChIKey is BEFSJYDSBLFNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO9/c1-37-22(34)11-16(13-4-6-17-14(9-13)3-2-8-29-17)23-20(32)12-21(33)24-25(35)26(36)27(38-28(23)24)15-5-7-18(30)19(31)10-15/h2-10,12,16,30-33,36H,11H2,1H3.

What are the key properties of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate?

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate has a molecular weight of 515.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 75492497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).