5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid

C34H32FN3O7 — CID 24998399

About 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid

5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid (PubChem CID 24998399) has the molecular formula C34H32FN3O7 and a molecular weight of 613.64 g/mol. Its IUPAC name is 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid
• PubChem CID: 24998399
• Molecular Formula: C34H32FN3O7
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.22
• IUPAC Name: 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid
• SMILES: CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccc(F)c(C(=O)O)c4)ccc2O3)cc(OC)c1-c1cnn(C)c1
• InChI: InChI=1S/C34H32FN3O7/c1-4-44-30-16-22(15-29(43-3)31(30)23-18-36-37(2)19-23)32(40)38-11-9-34(10-12-38)17-27(39)25-14-21(6-8-28(25)45-34)20-5-7-26(35)24(13-20)33(41)42/h5-8,13-16,18-19H,4,9-12,17H2,1-3H3,(H,41,42)
• InChIKey: HPEBCBMSEIJRHP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 120.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid (CID 24998399) is 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccc(F)c(C(=O)O)c4)ccc2O3)cc(OC)c1-c1cnn(C)c1.

What is the InChIKey of 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid?

The InChIKey is HPEBCBMSEIJRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O7/c1-4-44-30-16-22(15-29(43-3)31(30)23-18-36-37(2)19-23)32(40)38-11-9-34(10-12-38)17-27(39)25-14-21(6-8-28(25)45-34)20-5-7-26(35)24(13-20)33(41)42/h5-8,13-16,18-19H,4,9-12,17H2,1-3H3,(H,41,42).

What are the key properties of 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid?

5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid has a molecular weight of 613.64 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 24998399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).