2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate

C88H74Cl4F6N4O18 — CID 166049102

IUPAC2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate
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)NC2CCCCC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NC2CCCCC2)C3=O)cc1
InChIInChI=1S/C88H74Cl4F6N4O18/c1-45(89)83(109)113-35-31-49-15-23-55(24-16-49)117-65-39-59-69-60(80(106)101(79(59)105)63(43-87(93,94)95)77(103)99-53-11-7-5-8-12-53)41-67(119-57-27-19-51(20-28-57)33-37-115-85(111)47(3)91)73-74-68(120-58-29-21-52(22-30-58)34-38-116-86(112)48(4)92)42-62-70-61(81(107)102(82(62)108)64(44-88(96,97)98)78(104)100-54-13-9-6-10-14-54)40-66(72(76(70)74)71(65)75(69)73)118-56-25-17-50(18-26-56)32-36-114-84(110)46(2)90/h15-30,39-42,53-54,63-64H,1-14,31-38,43-44H2,(H,99,103)(H,100,104)
InChIKeyANKWYGYFUVTLLK-UHFFFAOYSA-N
MW1731.37 g/mol
LogP18.99
Rot. Bonds32

About 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate

2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate (PubChem CID 166049102) has the molecular formula C88H74Cl4F6N4O18 and a molecular weight of 1731.37 g/mol. Its IUPAC name is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate
PubChem CID166049102
Molecular FormulaC88H74Cl4F6N4O18
Molecular Weight1731.37 g/mol
Exact Mass1728.37
IUPAC Name2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate
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)NC2CCCCC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NC2CCCCC2)C3=O)cc1
InChIInChI=1S/C88H74Cl4F6N4O18/c1-45(89)83(109)113-35-31-49-15-23-55(24-16-49)117-65-39-59-69-60(80(106)101(79(59)105)63(43-87(93,94)95)77(103)99-53-11-7-5-8-12-53)41-67(119-57-27-19-51(20-28-57)33-37-115-85(111)47(3)91)73-74-68(120-58-29-21-52(22-30-58)34-38-116-86(112)48(4)92)42-62-70-61(81(107)102(82(62)108)64(44-88(96,97)98)78(104)100-54-13-9-6-10-14-54)40-66(72(76(70)74)71(65)75(69)73)118-56-25-17-50(18-26-56)32-36-114-84(110)46(2)90/h15-30,39-42,53-54,63-64H,1-14,31-38,43-44H2,(H,99,103)(H,100,104)
InChIKeyANKWYGYFUVTLLK-UHFFFAOYSA-N
XLogP18.99
TPSA275.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.37
LogP ≤ 518.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
The IUPAC name of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate (CID 166049102) is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate.
What is the SMILES notation for 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
The canonical SMILES for 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate 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)NC2CCCCC2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NC2CCCCC2)C3=O)cc1.
What is the InChIKey of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
The InChIKey is ANKWYGYFUVTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H74Cl4F6N4O18/c1-45(89)83(109)113-35-31-49-15-23-55(24-16-49)117-65-39-59-69-60(80(106)101(79(59)105)63(43-87(93,94)95)77(103)99-53-11-7-5-8-12-53)41-67(119-57-27-19-51(20-28-57)33-37-115-85(111)47(3)91)73-74-68(120-58-29-21-52(22-30-58)34-38-116-86(112)48(4)92)42-62-70-61(81(107)102(82(62)108)64(44-88(96,97)98)78(104)100-54-13-9-6-10-14-54)40-66(72(76(70)74)71(65)75(69)73)118-56-25-17-50(18-26-56)32-36-114-84(110)46(2)90/h15-30,39-42,53-54,63-64H,1-14,31-38,43-44H2,(H,99,103)(H,100,104).
What are the key properties of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate has a molecular weight of 1731.37 g/mol, XLogP of 18.99, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(cyclohexylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 166049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).