methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

C29H23NO8 — CID 97424906

About methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 97424906) has the molecular formula C29H23NO8 and a molecular weight of 513.50 g/mol. Its IUPAC name is methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
• PubChem CID: 97424906
• Molecular Formula: C29H23NO8
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.14
• IUPAC Name: methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C29H23NO8/c1-36-17-8-9-20-16(10-17)11-19(29(35)30-20)18(12-25(34)37-2)26-21(31)13-22(32)27-23(33)14-24(38-28(26)27)15-6-4-3-5-7-15/h3-11,13-14,18,31-32H,12H2,1-2H3,(H,30,35)/t18-/m0/s1
• InChIKey: GVQDTBNYKXXACH-SFHVURJKSA-N
• XLogP: 4.42
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (CID 97424906) is methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The InChIKey is GVQDTBNYKXXACH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23NO8/c1-36-17-8-9-20-16(10-17)11-19(29(35)30-20)18(12-25(34)37-2)26-21(31)13-22(32)27-23(33)14-24(38-28(26)27)15-6-4-3-5-7-15/h3-11,13-14,18,31-32H,12H2,1-2H3,(H,30,35)/t18-/m0/s1.

What are the key properties of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 513.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 97424906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).