3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid

C26H34ClNO6Si — CID 59346910

About 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid

3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid (PubChem CID 59346910) has the molecular formula C26H34ClNO6Si and a molecular weight of 520.10 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
• PubChem CID: 59346910
• Molecular Formula: C26H34ClNO6Si
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
• SMILES: C[C@@H](CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1
• InChI: InChI=1S/C26H34ClNO6Si/c1-17(16-32-35(5,6)26(2,3)4)33-20-12-19(25(30)31)13-21(15-20)34-23-9-8-18(14-22(23)27)24(29)28-10-7-11-28/h8-9,12-15,17H,7,10-11,16H2,1-6H3,(H,30,31)/t17-/m0/s1
• InChIKey: XQGJXQZCVBHAOW-KRWDZBQOSA-N
• XLogP: 6.47
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid?

The IUPAC name of 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid (CID 59346910) is 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid.

What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid?

The canonical SMILES for 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid is C[C@@H](CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1.

What is the InChIKey of 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid?

The InChIKey is XQGJXQZCVBHAOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34ClNO6Si/c1-17(16-32-35(5,6)26(2,3)4)33-20-12-19(25(30)31)13-21(15-20)34-23-9-8-18(14-22(23)27)24(29)28-10-7-11-28/h8-9,12-15,17H,7,10-11,16H2,1-6H3,(H,30,31)/t17-/m0/s1.

What are the key properties of 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid?

3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid has a molecular weight of 520.10 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 59346910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).