pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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

C86H58Cl4F6N4O20 — CID 166049287

IUPACpyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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
SMILESC=C(Cl)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C3=O)cc1
InChIInChI=1S/C86H58Cl4F6N4O20/c1-43(87)79(105)111-33-25-47-5-13-51(14-6-47)115-63-37-57-67-58(76(102)99(75(57)101)61(41-85(91,92)93)83(109)119-55-21-29-97-30-22-55)39-65(117-53-17-9-49(10-18-53)27-35-113-81(107)45(3)89)71-72-66(118-54-19-11-50(12-20-54)28-36-114-82(108)46(4)90)40-60-68-59(77(103)100(78(60)104)62(42-86(94,95)96)84(110)120-56-23-31-98-32-24-56)38-64(70(74(68)72)69(63)73(67)71)116-52-15-7-48(8-16-52)26-34-112-80(106)44(2)88/h5-24,29-32,37-40,61-62H,1-4,25-28,33-36,41-42H2
InChIKeyLAVNFLKFKUHQEU-UHFFFAOYSA-N
MW1723.22 g/mol
LogP18.09
Rot. Bonds32

About pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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

pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 166049287) has the molecular formula C86H58Cl4F6N4O20 and a molecular weight of 1723.22 g/mol. Its IUPAC name is pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 Namepyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 CID166049287
Molecular FormulaC86H58Cl4F6N4O20
Molecular Weight1723.22 g/mol
Exact Mass1720.23
IUPAC Namepyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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
SMILESC=C(Cl)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C3=O)cc1
InChIInChI=1S/C86H58Cl4F6N4O20/c1-43(87)79(105)111-33-25-47-5-13-51(14-6-47)115-63-37-57-67-58(76(102)99(75(57)101)61(41-85(91,92)93)83(109)119-55-21-29-97-30-22-55)39-65(117-53-17-9-49(10-18-53)27-35-113-81(107)45(3)89)71-72-66(118-54-19-11-50(12-20-54)28-36-114-82(108)46(4)90)40-60-68-59(77(103)100(78(60)104)62(42-86(94,95)96)84(110)120-56-23-31-98-32-24-56)38-64(70(74(68)72)69(63)73(67)71)116-52-15-7-48(8-16-52)26-34-112-80(106)44(2)88/h5-24,29-32,37-40,61-62H,1-4,25-28,33-36,41-42H2
InChIKeyLAVNFLKFKUHQEU-UHFFFAOYSA-N
XLogP18.09
TPSA295.26 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.22
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

Analyze pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 166049287) is pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 C=C(Cl)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)Cl)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)Cl)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)Cl)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Oc2ccncc2)C3=O)cc1.
What is the InChIKey of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 LAVNFLKFKUHQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58Cl4F6N4O20/c1-43(87)79(105)111-33-25-47-5-13-51(14-6-47)115-63-37-57-67-58(76(102)99(75(57)101)61(41-85(91,92)93)83(109)119-55-21-29-97-30-22-55)39-65(117-53-17-9-49(10-18-53)27-35-113-81(107)45(3)89)71-72-66(118-54-19-11-50(12-20-54)28-36-114-82(108)46(4)90)40-60-68-59(77(103)100(78(60)104)62(42-86(94,95)96)84(110)120-56-23-31-98-32-24-56)38-64(70(74(68)72)69(63)73(67)71)116-52-15-7-48(8-16-52)26-34-112-80(106)44(2)88/h5-24,29-32,37-40,61-62H,1-4,25-28,33-36,41-42H2.
What are the key properties of pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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?
pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 1723.22 g/mol, XLogP of 18.09, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-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 166049287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).