4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate

C92H98N2O16 — CID 166049556

IUPAC4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(CCC1CCCCC1)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC1CCCCC1)C(=O)OCCCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C92H98N2O16/c1-51(2)89(99)103-31-19-21-33-105-91(101)71(29-27-61-23-15-13-16-24-61)93-85(95)67-47-73(107-63-39-53(5)35-54(6)40-63)79-81-75(109-65-43-57(9)37-58(10)44-65)49-69-78-70(88(98)94(87(69)97)72(30-28-62-25-17-14-18-26-62)92(102)106-34-22-20-32-104-90(100)52(3)4)50-76(110-66-45-59(11)38-60(12)46-66)82(84(78)81)80-74(48-68(86(93)96)77(67)83(79)80)108-64-41-55(7)36-56(8)42-64/h35-50,61-62,71-72H,1,3,13-34H2,2,4-12H3
InChIKeyBLSHVRCDYHGEGF-UHFFFAOYSA-N
MW1487.79 g/mol
LogP20.91
Rot. Bonds30

About 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate

4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate (PubChem CID 166049556) has the molecular formula C92H98N2O16 and a molecular weight of 1487.79 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate
PubChem CID166049556
Molecular FormulaC92H98N2O16
Molecular Weight1487.79 g/mol
Exact Mass1486.69
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(CCC1CCCCC1)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC1CCCCC1)C(=O)OCCCCOC(=O)C(=C)C)C5=O
InChIInChI=1S/C92H98N2O16/c1-51(2)89(99)103-31-19-21-33-105-91(101)71(29-27-61-23-15-13-16-24-61)93-85(95)67-47-73(107-63-39-53(5)35-54(6)40-63)79-81-75(109-65-43-57(9)37-58(10)44-65)49-69-78-70(88(98)94(87(69)97)72(30-28-62-25-17-14-18-26-62)92(102)106-34-22-20-32-104-90(100)52(3)4)50-76(110-66-45-59(11)38-60(12)46-66)82(84(78)81)80-74(48-68(86(93)96)77(67)83(79)80)108-64-41-55(7)36-56(8)42-64/h35-50,61-62,71-72H,1,3,13-34H2,2,4-12H3
InChIKeyBLSHVRCDYHGEGF-UHFFFAOYSA-N
XLogP20.91
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.79
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate (CID 166049556) is 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate is C=C(C)C(=O)OCCCCOC(=O)C(CCC1CCCCC1)N1C(=O)c2cc(Oc3cc(C)cc(C)c3)c3c4c(Oc5cc(C)cc(C)c5)cc5c6c(cc(Oc7cc(C)cc(C)c7)c(c7c(Oc8cc(C)cc(C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(CCC1CCCCC1)C(=O)OCCCCOC(=O)C(=C)C)C5=O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate?
The InChIKey is BLSHVRCDYHGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H98N2O16/c1-51(2)89(99)103-31-19-21-33-105-91(101)71(29-27-61-23-15-13-16-24-61)93-85(95)67-47-73(107-63-39-53(5)35-54(6)40-63)79-81-75(109-65-43-57(9)37-58(10)44-65)49-69-78-70(88(98)94(87(69)97)72(30-28-62-25-17-14-18-26-62)92(102)106-34-22-20-32-104-90(100)52(3)4)50-76(110-66-45-59(11)38-60(12)46-66)82(84(78)81)80-74(48-68(86(93)96)77(67)83(79)80)108-64-41-55(7)36-56(8)42-64/h35-50,61-62,71-72H,1,3,13-34H2,2,4-12H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate?
4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate has a molecular weight of 1487.79 g/mol, XLogP of 20.91, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 4-cyclohexyl-2-[18-[4-cyclohexyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-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]butanoate is sourced from PubChem (CID 166049556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).