2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide

C102H76N4O16 — CID 166049914

IUPAC2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
SMILESCc1cc(C)cc(Oc2cc3c4c(cc(Oc5cc(C)cc(C)c5)c5c6c(Oc7cc(C)cc(C)c7)cc7c8c(cc(Oc9cc(C)cc(C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C7=O)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C3=O)c1
InChIInChI=1S/C102H76N4O16/c1-51-29-52(2)34-65(33-51)117-83-43-75-87-76(100(110)105(99(75)109)95(59-17-27-73-71-13-9-11-15-79(71)121-81(73)41-59)97(107)103-61-19-23-63(24-20-61)113-47-69-49-115-69)45-85(119-67-37-55(5)31-56(6)38-67)91-92-86(120-68-39-57(7)32-58(8)40-68)46-78-88-77(44-84(90(94(88)92)89(83)93(87)91)118-66-35-53(3)30-54(4)36-66)101(111)106(102(78)112)96(60-18-28-74-72-14-10-12-16-80(72)122-82(74)42-60)98(108)104-62-21-25-64(26-22-62)114-48-70-50-116-70/h9-46,69-70,95-96H,47-50H2,1-8H3,(H,103,107)(H,104,108)
InChIKeyBSVJKJSUFWAWQA-UHFFFAOYSA-N
MW1613.74 g/mol
LogP22.68
Rot. Bonds22

About 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide

2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide (PubChem CID 166049914) has the molecular formula C102H76N4O16 and a molecular weight of 1613.74 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
PubChem CID166049914
Molecular FormulaC102H76N4O16
Molecular Weight1613.74 g/mol
Exact Mass1612.53
IUPAC Name2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide
SMILESCc1cc(C)cc(Oc2cc3c4c(cc(Oc5cc(C)cc(C)c5)c5c6c(Oc7cc(C)cc(C)c7)cc7c8c(cc(Oc9cc(C)cc(C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C7=O)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C3=O)c1
InChIInChI=1S/C102H76N4O16/c1-51-29-52(2)34-65(33-51)117-83-43-75-87-76(100(110)105(99(75)109)95(59-17-27-73-71-13-9-11-15-79(71)121-81(73)41-59)97(107)103-61-19-23-63(24-20-61)113-47-69-49-115-69)45-85(119-67-37-55(5)31-56(6)38-67)91-92-86(120-68-39-57(7)32-58(8)40-68)46-78-88-77(44-84(90(94(88)92)89(83)93(87)91)118-66-35-53(3)30-54(4)36-66)101(111)106(102(78)112)96(60-18-28-74-72-14-10-12-16-80(72)122-82(74)42-60)98(108)104-62-21-25-64(26-22-62)114-48-70-50-116-70/h9-46,69-70,95-96H,47-50H2,1-8H3,(H,103,107)(H,104,108)
InChIKeyBSVJKJSUFWAWQA-UHFFFAOYSA-N
XLogP22.68
TPSA239.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.74
LogP ≤ 522.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide?
The IUPAC name of 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide (CID 166049914) is 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide.
What is the SMILES notation for 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide?
The canonical SMILES for 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide is Cc1cc(C)cc(Oc2cc3c4c(cc(Oc5cc(C)cc(C)c5)c5c6c(Oc7cc(C)cc(C)c7)cc7c8c(cc(Oc9cc(C)cc(C)c9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C7=O)C(=O)N(C(C(=O)Nc2ccc(OCC4CO4)cc2)c2ccc4c(c2)oc2ccccc24)C3=O)c1.
What is the InChIKey of 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide?
The InChIKey is BSVJKJSUFWAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H76N4O16/c1-51-29-52(2)34-65(33-51)117-83-43-75-87-76(100(110)105(99(75)109)95(59-17-27-73-71-13-9-11-15-79(71)121-81(73)41-59)97(107)103-61-19-23-63(24-20-61)113-47-69-49-115-69)45-85(119-67-37-55(5)31-56(6)38-67)91-92-86(120-68-39-57(7)32-58(8)40-68)46-78-88-77(44-84(90(94(88)92)89(83)93(87)91)118-66-35-53(3)30-54(4)36-66)101(111)106(102(78)112)96(60-18-28-74-72-14-10-12-16-80(72)122-82(74)42-60)98(108)104-62-21-25-64(26-22-62)114-48-70-50-116-70/h9-46,69-70,95-96H,47-50H2,1-8H3,(H,103,107)(H,104,108).
What are the key properties of 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide?
2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide has a molecular weight of 1613.74 g/mol, XLogP of 22.68, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-2-[18-[1-dibenzofuran-3-yl-2-[4-(oxiran-2-ylmethoxy)anilino]-2-oxoethyl]-11,14,22,26-tetrakis(3,5-dimethylphenoxy)-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-7-yl]-N-[4-(oxiran-2-ylmethoxy)phenyl]acetamide is sourced from PubChem (CID 166049914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).