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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C71H84Cl2F3N3O18 — CID 158906006

IUPACtert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c3)cc2)ccc1Cl.O=C(O)CCOCCOCCOCCOCCNC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C38H48ClNO9.C33H36ClF3N2O9/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;34-29-6-3-24(21-28(29)33(35,36)37)20-25(40)19-23-1-4-26(5-2-23)48-27-7-9-38-30(22-27)32(43)39-10-12-45-14-16-47-18-17-46-15-13-44-11-8-31(41)42/h7-13,15,24,27H,5-6,14,16-23,25-26H2,1-4H3;1-7,9,21-22H,8,10-20H2,(H,39,43)(H,41,42)
InChIKeyJGBABMKCVAJTQQ-UHFFFAOYSA-N
MW1395.36 g/mol
LogP12.12
Rot. Bonds45

About 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 158906006) has the molecular formula C71H84Cl2F3N3O18 and a molecular weight of 1395.36 g/mol. Its IUPAC name is 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID158906006
Molecular FormulaC71H84Cl2F3N3O18
Molecular Weight1395.36 g/mol
Exact Mass1393.51
IUPAC Nametert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c3)cc2)ccc1Cl.O=C(O)CCOCCOCCOCCOCCNC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C38H48ClNO9.C33H36ClF3N2O9/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;34-29-6-3-24(21-28(29)33(35,36)37)20-25(40)19-23-1-4-26(5-2-23)48-27-7-9-38-30(22-27)32(43)39-10-12-45-14-16-47-18-17-46-15-13-44-11-8-31(41)42/h7-13,15,24,27H,5-6,14,16-23,25-26H2,1-4H3;1-7,9,21-22H,8,10-20H2,(H,39,43)(H,41,42)
InChIKeyJGBABMKCVAJTQQ-UHFFFAOYSA-N
XLogP12.12
TPSA261.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.36
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 158906006) is 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c3)cc2)ccc1Cl.O=C(O)CCOCCOCCOCCOCCNC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is JGBABMKCVAJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClNO9.C33H36ClF3N2O9/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;34-29-6-3-24(21-28(29)33(35,36)37)20-25(40)19-23-1-4-26(5-2-23)48-27-7-9-38-30(22-27)32(43)39-10-12-45-14-16-47-18-17-46-15-13-44-11-8-31(41)42/h7-13,15,24,27H,5-6,14,16-23,25-26H2,1-4H3;1-7,9,21-22H,8,10-20H2,(H,39,43)(H,41,42).
What are the key properties of 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1395.36 g/mol, XLogP of 12.12, 45 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[2-[2-[2-[2-[[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 158906006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).