2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate

C96H74F12N2O20 — CID 166049160

IUPAC2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C96H74F12N2O20/c1-49(2)85(115)121-39-35-53-19-27-59(28-20-53)125-69-45-63-73-64(82(112)109(81(63)111)67(43-57-15-11-9-12-16-57)89(119)129-91(93(97,98)99)94(100,101)102)47-71(127-61-31-23-55(24-32-61)37-41-123-87(117)51(5)6)77-78-72(128-62-33-25-56(26-34-62)38-42-124-88(118)52(7)8)48-66-74-65(46-70(76(80(74)78)75(69)79(73)77)126-60-29-21-54(22-30-60)36-40-122-86(116)50(3)4)83(113)110(84(66)114)68(44-58-17-13-10-14-18-58)90(120)130-92(95(103,104)105)96(106,107)108/h9-34,45-48,67-68,91-92H,1,3,5,7,35-44H2,2,4,6,8H3
InChIKeyFARWRDFHMKNSMT-UHFFFAOYSA-N
MW1803.62 g/mol
LogP20.04
Rot. Bonds34

About 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate

2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate (PubChem CID 166049160) has the molecular formula C96H74F12N2O20 and a molecular weight of 1803.62 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate
PubChem CID166049160
Molecular FormulaC96H74F12N2O20
Molecular Weight1803.62 g/mol
Exact Mass1802.46
IUPAC Name2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C96H74F12N2O20/c1-49(2)85(115)121-39-35-53-19-27-59(28-20-53)125-69-45-63-73-64(82(112)109(81(63)111)67(43-57-15-11-9-12-16-57)89(119)129-91(93(97,98)99)94(100,101)102)47-71(127-61-31-23-55(24-32-61)37-41-123-87(117)51(5)6)77-78-72(128-62-33-25-56(26-34-62)38-42-124-88(118)52(7)8)48-66-74-65(46-70(76(80(74)78)75(69)79(73)77)126-60-29-21-54(22-30-60)36-40-122-86(116)50(3)4)83(113)110(84(66)114)68(44-58-17-13-10-14-18-58)90(120)130-92(95(103,104)105)96(106,107)108/h9-34,45-48,67-68,91-92H,1,3,5,7,35-44H2,2,4,6,8H3
InChIKeyFARWRDFHMKNSMT-UHFFFAOYSA-N
XLogP20.04
TPSA269.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.62
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate?
The IUPAC name of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate (CID 166049160) is 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OC(C(F)(F)F)C(F)(F)F)C3=O)cc1.
What is the InChIKey of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate?
The InChIKey is FARWRDFHMKNSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74F12N2O20/c1-49(2)85(115)121-39-35-53-19-27-59(28-20-53)125-69-45-63-73-64(82(112)109(81(63)111)67(43-57-15-11-9-12-16-57)89(119)129-91(93(97,98)99)94(100,101)102)47-71(127-61-31-23-55(24-32-61)37-41-123-87(117)51(5)6)77-78-72(128-62-33-25-56(26-34-62)38-42-124-88(118)52(7)8)48-66-74-65(46-70(76(80(74)78)75(69)79(73)77)126-60-29-21-54(22-30-60)36-40-122-86(116)50(3)4)83(113)110(84(66)114)68(44-58-17-13-10-14-18-58)90(120)130-92(95(103,104)105)96(106,107)108/h9-34,45-48,67-68,91-92H,1,3,5,7,35-44H2,2,4,6,8H3.
What are the key properties of 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate?
2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate has a molecular weight of 1803.62 g/mol, XLogP of 20.04, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-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-methylprop-2-enoate is sourced from PubChem (CID 166049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).