2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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

C84H70Cl4F6N4O20 — CID 166049151

IUPAC2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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)NCCOCC)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NCCOCC)C3=O)cc1
InChIInChI=1S/C84H70Cl4F6N4O20/c1-7-109-35-29-95-73(99)59(41-83(89,90)91)97-75(101)55-37-61(115-51-17-9-47(10-18-51)25-31-111-79(105)43(3)85)67-69-63(117-53-21-13-49(14-22-53)27-33-113-81(107)45(5)87)39-57-66-58(78(104)98(77(57)103)60(42-84(92,93)94)74(100)96-30-36-110-8-2)40-64(118-54-23-15-50(16-24-54)28-34-114-82(108)46(6)88)70(72(66)69)68-62(38-56(76(97)102)65(55)71(67)68)116-52-19-11-48(12-20-52)26-32-112-80(106)44(4)86/h9-24,37-40,59-60H,3-8,25-36,41-42H2,1-2H3,(H,95,99)(H,96,100)
InChIKeyXIKBXFJPWBVHBM-UHFFFAOYSA-N
MW1711.29 g/mol
LogP16.40
Rot. Bonds38

About 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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 166049151) has the molecular formula C84H70Cl4F6N4O20 and a molecular weight of 1711.29 g/mol. Its IUPAC name is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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 CID166049151
Molecular FormulaC84H70Cl4F6N4O20
Molecular Weight1711.29 g/mol
Exact Mass1708.32
IUPAC Name2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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)NCCOCC)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NCCOCC)C3=O)cc1
InChIInChI=1S/C84H70Cl4F6N4O20/c1-7-109-35-29-95-73(99)59(41-83(89,90)91)97-75(101)55-37-61(115-51-17-9-47(10-18-51)25-31-111-79(105)43(3)85)67-69-63(117-53-21-13-49(14-22-53)27-33-113-81(107)45(5)87)39-57-66-58(78(104)98(77(57)103)60(42-84(92,93)94)74(100)96-30-36-110-8-2)40-64(118-54-23-15-50(16-24-54)28-34-114-82(108)46(6)88)70(72(66)69)68-62(38-56(76(97)102)65(55)71(67)68)116-52-19-11-48(12-20-52)26-32-112-80(106)44(4)86/h9-24,37-40,59-60H,3-8,25-36,41-42H2,1-2H3,(H,95,99)(H,96,100)
InChIKeyXIKBXFJPWBVHBM-UHFFFAOYSA-N
XLogP16.40
TPSA293.54 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001711.29
LogP ≤ 516.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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 166049151) is 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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)NCCOCC)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)NCCOCC)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-(2-ethoxyethylamino)-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 XIKBXFJPWBVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70Cl4F6N4O20/c1-7-109-35-29-95-73(99)59(41-83(89,90)91)97-75(101)55-37-61(115-51-17-9-47(10-18-51)25-31-111-79(105)43(3)85)67-69-63(117-53-21-13-49(14-22-53)27-33-113-81(107)45(5)87)39-57-66-58(78(104)98(77(57)103)60(42-84(92,93)94)74(100)96-30-36-110-8-2)40-64(118-54-23-15-50(16-24-54)28-34-114-82(108)46(6)88)70(72(66)69)68-62(38-56(76(97)102)65(55)71(67)68)116-52-19-11-48(12-20-52)26-32-112-80(106)44(4)86/h9-24,37-40,59-60H,3-8,25-36,41-42H2,1-2H3,(H,95,99)(H,96,100).
What are the key properties of 2-[4-[[14,22,26-tris[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-7,18-bis[1-(2-ethoxyethylamino)-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-(2-ethoxyethylamino)-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 1711.29 g/mol, XLogP of 16.40, 38 rotatable bonds, 2 hydrogen bond donors, and 20 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-(2-ethoxyethylamino)-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 166049151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).