2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate

C90H66Cl4F6N4O18 — CID 166049115

IUPAC2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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)Nc2cccc(C)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc(C)c2)C3=O)cc1
InChIInChI=1S/C90H66Cl4F6N4O18/c1-45-9-7-11-55(37-45)101-79(105)65(43-89(95,96)97)103-81(107)61-39-67(119-57-21-13-51(14-22-57)29-33-115-85(111)47(3)91)73-75-69(121-59-25-17-53(18-26-59)31-35-117-87(113)49(5)93)41-63-72-64(84(110)104(83(63)109)66(44-90(98,99)100)80(106)102-56-12-8-10-46(2)38-56)42-70(122-60-27-19-54(20-28-60)32-36-118-88(114)50(6)94)76(78(72)75)74-68(40-62(82(103)108)71(61)77(73)74)120-58-23-15-52(16-24-58)30-34-116-86(112)48(4)92/h7-28,37-42,65-66H,3-6,29-36,43-44H2,1-2H3,(H,101,105)(H,102,106)
InChIKeyZKNTZUUUALDGHL-UHFFFAOYSA-N
MW1747.33 g/mol
LogP19.99
Rot. Bonds32

About 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate

2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate (PubChem CID 166049115) has the molecular formula C90H66Cl4F6N4O18 and a molecular weight of 1747.33 g/mol. Its IUPAC name is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate
PubChem CID166049115
Molecular FormulaC90H66Cl4F6N4O18
Molecular Weight1747.33 g/mol
Exact Mass1744.30
IUPAC Name2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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)Nc2cccc(C)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc(C)c2)C3=O)cc1
InChIInChI=1S/C90H66Cl4F6N4O18/c1-45-9-7-11-55(37-45)101-79(105)65(43-89(95,96)97)103-81(107)61-39-67(119-57-21-13-51(14-22-57)29-33-115-85(111)47(3)91)73-75-69(121-59-25-17-53(18-26-59)31-35-117-87(113)49(5)93)41-63-72-64(84(110)104(83(63)109)66(44-90(98,99)100)80(106)102-56-12-8-10-46(2)38-56)42-70(122-60-27-19-54(20-28-60)32-36-118-88(114)50(6)94)76(78(72)75)74-68(40-62(82(103)108)71(61)77(73)74)120-58-23-15-52(16-24-58)30-34-116-86(112)48(4)92/h7-28,37-42,65-66H,3-6,29-36,43-44H2,1-2H3,(H,101,105)(H,102,106)
InChIKeyZKNTZUUUALDGHL-UHFFFAOYSA-N
XLogP19.99
TPSA275.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.33
LogP ≤ 519.99
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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate (CID 166049115) is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-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)Nc2cccc(C)c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cccc(C)c2)C3=O)cc1.
What is the InChIKey of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
The InChIKey is ZKNTZUUUALDGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H66Cl4F6N4O18/c1-45-9-7-11-55(37-45)101-79(105)65(43-89(95,96)97)103-81(107)61-39-67(119-57-21-13-51(14-22-57)29-33-115-85(111)47(3)91)73-75-69(121-59-25-17-53(18-26-59)31-35-117-87(113)49(5)93)41-63-72-64(84(110)104(83(63)109)66(44-90(98,99)100)80(106)102-56-12-8-10-46(2)38-56)42-70(122-60-27-19-54(20-28-60)32-36-118-88(114)50(6)94)76(78(72)75)74-68(40-62(82(103)108)71(61)77(73)74)120-58-23-15-52(16-24-58)30-34-116-86(112)48(4)92/h7-28,37-42,65-66H,3-6,29-36,43-44H2,1-2H3,(H,101,105)(H,102,106).
What are the key properties of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate?
2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate has a molecular weight of 1747.33 g/mol, XLogP of 19.99, 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]-6,8,17,19-tetraoxo-7,18-bis[4,4,4-trifluoro-1-(3-methylanilino)-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-11-yl]oxy]phenyl]ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 166049115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).