4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid

C38H36N2O8 — CID 44621154

About 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid

4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid (PubChem CID 44621154) has the molecular formula C38H36N2O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
• PubChem CID: 44621154
• Molecular Formula: C38H36N2O8
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.25
• IUPAC Name: 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
• SMILES: CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cccc(C(N)=O)c4)ccc2O3)cc(OCC)c1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C38H36N2O8/c1-3-46-32-20-28(21-33(47-4-2)34(32)23-8-10-24(11-9-23)37(44)45)36(43)40-16-14-38(15-17-40)22-30(41)29-19-26(12-13-31(29)48-38)25-6-5-7-27(18-25)35(39)42/h5-13,18-21H,3-4,14-17,22H2,1-2H3,(H2,39,42)(H,44,45)
• InChIKey: MEPDMIQEZOEAGL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid?

The IUPAC name of 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid (CID 44621154) is 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid?

The canonical SMILES for 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cccc(C(N)=O)c4)ccc2O3)cc(OCC)c1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid?

The InChIKey is MEPDMIQEZOEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O8/c1-3-46-32-20-28(21-33(47-4-2)34(32)23-8-10-24(11-9-23)37(44)45)36(43)40-16-14-38(15-17-40)22-30(41)29-19-26(12-13-31(29)48-38)25-6-5-7-27(18-25)35(39)42/h5-13,18-21H,3-4,14-17,22H2,1-2H3,(H2,39,42)(H,44,45).

What are the key properties of 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid?

4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid has a molecular weight of 648.71 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(3-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid is sourced from PubChem (CID 44621154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).