ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate

C29H29NO8 — CID 110275897

About ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275897) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
• PubChem CID: 110275897
• Molecular Formula: C29H29NO8
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.19
• IUPAC Name: ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(Cc2c(O)ccc3c(-c4cc5cccc(OCC)c5oc4=O)cc(=O)oc23)C1
• InChI: InChI=1S/C29H29NO8/c1-3-35-24-9-5-7-17-13-21(29(34)38-26(17)24)20-14-25(32)37-27-19(20)10-11-23(31)22(27)16-30-12-6-8-18(15-30)28(33)36-4-2/h5,7,9-11,13-14,18,31H,3-4,6,8,12,15-16H2,1-2H3
• InChIKey: DKEGPHMWXVKAIQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 119.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate (CID 110275897) is ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c(-c4cc5cccc(OCC)c5oc4=O)cc(=O)oc23)C1.

What is the InChIKey of ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate?

The InChIKey is DKEGPHMWXVKAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-3-35-24-9-5-7-17-13-21(29(34)38-26(17)24)20-14-25(32)37-27-19(20)10-11-23(31)22(27)16-30-12-6-8-18(15-30)28(33)36-4-2/h5,7,9-11,13-14,18,31H,3-4,6,8,12,15-16H2,1-2H3.

What are the key properties of ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate?

ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).