2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

C68H56F6N2O20 — CID 166049618

About 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (PubChem CID 166049618) has the molecular formula C68H56F6N2O20 and a molecular weight of 1335.18 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
• PubChem CID: 166049618
• Molecular Formula: C68H56F6N2O20
• Molecular Weight: 1335.18 g/mol
• Exact Mass: 1334.33
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
• SMILES: COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)OCCOCCO)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)OCCOCCO)C3=O)c1
• InChI: InChI=1S/C68H56F6N2O20/c1-85-35-9-5-13-39(25-35)93-49-29-43-53-44(62(80)75(61(43)79)47(33-67(69,70)71)65(83)91-23-21-89-19-17-77)31-51(95-41-15-7-11-37(27-41)87-3)57-58-52(96-42-16-8-12-38(28-42)88-4)32-46-54-45(30-50(56(60(54)58)55(49)59(53)57)94-40-14-6-10-36(26-40)86-2)63(81)76(64(46)82)48(34-68(72,73)74)66(84)92-24-22-90-20-18-78/h5-16,25-32,47-48,77-78H,17-24,33-34H2,1-4H3
• InChIKey: PVXGGTSQDZXBJA-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 260.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.18
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (CID 166049618) is 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)OCCOCCO)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)OCCOCCO)C3=O)c1.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The InChIKey is PVXGGTSQDZXBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56F6N2O20/c1-85-35-9-5-13-39(25-35)93-49-29-43-53-44(62(80)75(61(43)79)47(33-67(69,70)71)65(83)91-23-21-89-19-17-77)31-51(95-41-15-7-11-37(27-41)87-3)57-58-52(96-42-16-8-12-38(28-42)88-4)32-46-54-45(30-50(56(60(54)58)55(49)59(53)57)94-40-14-6-10-36(26-40)86-2)63(81)76(64(46)82)48(34-68(72,73)74)66(84)92-24-22-90-20-18-78/h5-16,25-32,47-48,77-78H,17-24,33-34H2,1-4H3.

What are the key properties of 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate has a molecular weight of 1335.18 g/mol, XLogP of 11.88, 28 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-[2-(2-hydroxyethoxy)ethoxy]-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is sourced from PubChem (CID 166049618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).