tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid

C75H94Cl2F3N3O19 — CID 158095377

About tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid

tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 158095377) has the molecular formula C75H94Cl2F3N3O19 and a molecular weight of 1469.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid
• PubChem CID: 158095377
• Molecular Formula: C75H94Cl2F3N3O19
• Molecular Weight: 1469.48 g/mol
• Exact Mass: 1467.58
• IUPAC Name: tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCN.Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c3)cc2)ccc1Cl.O=C(Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H48ClNO9.C22H15ClF3NO4.C15H31NO6/c1-28-24-30(9-12-34(28)39)26-31(41)25-29-7-10-32(11-8-29)48-33-13-15-40-35(27-33)36(42)6-5-16-44-18-20-46-22-23-47-21-19-45-17-14-37(43)49-38(2,3)4;23-19-6-3-14(11-18(19)22(24,25)26)10-15(28)9-13-1-4-16(5-2-13)31-17-7-8-27-20(12-17)21(29)30;1-15(2,3)22-14(17)4-6-18-8-10-20-12-13-21-11-9-19-7-5-16/h7-13,15,24,27H,5-6,14,16-23,25-26H2,1-4H3;1-8,11-12H,9-10H2,(H,29,30);4-13,16H2,1-3H3
• InChIKey: FOPIVTGKUMAQGT-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 285.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.48
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid (CID 158095377) is tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)CCOCCOCCOCCOCCN.Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c3)cc2)ccc1Cl.O=C(Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid?

The InChIKey is FOPIVTGKUMAQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClNO9.C22H15ClF3NO4.C15H31NO6/c1-28-24-30(9-12-34(28)39)26-31(41)25-29-7-10-32(11-8-29)48-33-13-15-40-35(27-33)36(42)6-5-16-44-18-20-46-22-23-47-21-19-45-17-14-37(43)49-38(2,3)4;23-19-6-3-14(11-18(19)22(24,25)26)10-15(28)9-13-1-4-16(5-2-13)31-17-7-8-27-20(12-17)21(29)30;1-15(2,3)22-14(17)4-6-18-8-10-20-12-13-21-11-9-19-7-5-16/h7-13,15,24,27H,5-6,14,16-23,25-26H2,1-4H3;1-8,11-12H,9-10H2,(H,29,30);4-13,16H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid?

tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 1469.48 g/mol, XLogP of 13.29, 44 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 158095377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).