2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide

C113H110N4O7 — CID 91548807

IUPAC2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide
SMILESCCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCC)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.CCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C62H66N2O4.C51H44N2O3/c1-3-5-7-9-11-19-45-67-55-41-33-51(34-42-55)57-59(61(65)63-53-37-29-49(30-38-53)27-25-47-21-15-13-16-22-47)58(52-35-43-56(44-36-52)68-46-20-12-10-8-6-4-2)60(57)62(66)64-54-39-31-50(32-40-54)28-26-48-23-17-14-18-24-48;1-3-4-35-56-45-33-27-42(28-34-45)47-48(50(54)52-43-29-21-39(22-30-43)19-17-37-11-7-5-8-12-37)46(41-25-15-36(2)16-26-41)49(47)51(55)53-44-31-23-40(24-32-44)20-18-38-13-9-6-10-14-38/h13-18,21-24,29-44,57-60H,3-12,19-20,45-46H2,1-2H3,(H,63,65)(H,64,66);5-16,21-34,46-49H,3-4,35H2,1-2H3,(H,52,54)(H,53,55)
InChIKeyDUQWIEYJSQZXIO-UHFFFAOYSA-N
MW1636.14 g/mol
LogP24.72
Rot. Bonds32

About 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide

2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide (PubChem CID 91548807) has the molecular formula C113H110N4O7 and a molecular weight of 1636.14 g/mol. Its IUPAC name is 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide
PubChem CID91548807
Molecular FormulaC113H110N4O7
Molecular Weight1636.14 g/mol
Exact Mass1634.84
IUPAC Name2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide
SMILESCCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCC)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.CCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C62H66N2O4.C51H44N2O3/c1-3-5-7-9-11-19-45-67-55-41-33-51(34-42-55)57-59(61(65)63-53-37-29-49(30-38-53)27-25-47-21-15-13-16-22-47)58(52-35-43-56(44-36-52)68-46-20-12-10-8-6-4-2)60(57)62(66)64-54-39-31-50(32-40-54)28-26-48-23-17-14-18-24-48;1-3-4-35-56-45-33-27-42(28-34-45)47-48(50(54)52-43-29-21-39(22-30-43)19-17-37-11-7-5-8-12-37)46(41-25-15-36(2)16-26-41)49(47)51(55)53-44-31-23-40(24-32-44)20-18-38-13-9-6-10-14-38/h13-18,21-24,29-44,57-60H,3-12,19-20,45-46H2,1-2H3,(H,63,65)(H,64,66);5-16,21-34,46-49H,3-4,35H2,1-2H3,(H,52,54)(H,53,55)
InChIKeyDUQWIEYJSQZXIO-UHFFFAOYSA-N
XLogP24.72
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.14
LogP ≤ 524.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide with MolForge

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Related Compounds

8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate
CID 23533105
[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
CID 23533096
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide?
The IUPAC name of 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide (CID 91548807) is 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide.
What is the SMILES notation for 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide?
The canonical SMILES for 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide is CCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCC)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.CCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide?
The InChIKey is DUQWIEYJSQZXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N2O4.C51H44N2O3/c1-3-5-7-9-11-19-45-67-55-41-33-51(34-42-55)57-59(61(65)63-53-37-29-49(30-38-53)27-25-47-21-15-13-16-22-47)58(52-35-43-56(44-36-52)68-46-20-12-10-8-6-4-2)60(57)62(66)64-54-39-31-50(32-40-54)28-26-48-23-17-14-18-24-48;1-3-4-35-56-45-33-27-42(28-34-45)47-48(50(54)52-43-29-21-39(22-30-43)19-17-37-11-7-5-8-12-37)46(41-25-15-36(2)16-26-41)49(47)51(55)53-44-31-23-40(24-32-44)20-18-38-13-9-6-10-14-38/h13-18,21-24,29-44,57-60H,3-12,19-20,45-46H2,1-2H3,(H,63,65)(H,64,66);5-16,21-34,46-49H,3-4,35H2,1-2H3,(H,52,54)(H,53,55).
What are the key properties of 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide?
2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide has a molecular weight of 1636.14 g/mol, XLogP of 24.72, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide is sourced from PubChem (CID 91548807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).