diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate

C52H60N6O8 — CID 132551991

IUPACdiethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate
SMILESCCCCCCCCn1c(C#Cc2ccc(Nc3cc(C(=O)OCC)c(Nc4ccc(C#Cc5cc(=O)[nH]c(=O)n5CCCCCCCC)cc4)cc3C(=O)OCC)cc2)cc(=O)[nH]c1=O
InChIInChI=1S/C52H60N6O8/c1-5-9-11-13-15-17-31-57-41(33-47(59)55-51(57)63)29-23-37-19-25-39(26-20-37)53-45-35-44(50(62)66-8-4)46(36-43(45)49(61)65-7-3)54-40-27-21-38(22-28-40)24-30-42-34-48(60)56-52(64)58(42)32-18-16-14-12-10-6-2/h19-22,25-28,33-36,53-54H,5-18,31-32H2,1-4H3,(H,55,59,63)(H,56,60,64)
InChIKeyZJJHJARHNGUDCS-UHFFFAOYSA-N
MW897.09 g/mol
LogP8.75
Rot. Bonds22

About diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate

diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate (PubChem CID 132551991) has the molecular formula C52H60N6O8 and a molecular weight of 897.09 g/mol. Its IUPAC name is diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate
PubChem CID132551991
Molecular FormulaC52H60N6O8
Molecular Weight897.09 g/mol
Exact Mass896.45
IUPAC Namediethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate
SMILESCCCCCCCCn1c(C#Cc2ccc(Nc3cc(C(=O)OCC)c(Nc4ccc(C#Cc5cc(=O)[nH]c(=O)n5CCCCCCCC)cc4)cc3C(=O)OCC)cc2)cc(=O)[nH]c1=O
InChIInChI=1S/C52H60N6O8/c1-5-9-11-13-15-17-31-57-41(33-47(59)55-51(57)63)29-23-37-19-25-39(26-20-37)53-45-35-44(50(62)66-8-4)46(36-43(45)49(61)65-7-3)54-40-27-21-38(22-28-40)24-30-42-34-48(60)56-52(64)58(42)32-18-16-14-12-10-6-2/h19-22,25-28,33-36,53-54H,5-18,31-32H2,1-4H3,(H,55,59,63)(H,56,60,64)
InChIKeyZJJHJARHNGUDCS-UHFFFAOYSA-N
XLogP8.75
TPSA186.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate (CID 132551991) is diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate is CCCCCCCCn1c(C#Cc2ccc(Nc3cc(C(=O)OCC)c(Nc4ccc(C#Cc5cc(=O)[nH]c(=O)n5CCCCCCCC)cc4)cc3C(=O)OCC)cc2)cc(=O)[nH]c1=O.
What is the InChIKey of diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate?
The InChIKey is ZJJHJARHNGUDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O8/c1-5-9-11-13-15-17-31-57-41(33-47(59)55-51(57)63)29-23-37-19-25-39(26-20-37)53-45-35-44(50(62)66-8-4)46(36-43(45)49(61)65-7-3)54-40-27-21-38(22-28-40)24-30-42-34-48(60)56-52(64)58(42)32-18-16-14-12-10-6-2/h19-22,25-28,33-36,53-54H,5-18,31-32H2,1-4H3,(H,55,59,63)(H,56,60,64).
What are the key properties of diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate?
diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate has a molecular weight of 897.09 g/mol, XLogP of 8.75, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[4-[2-(3-octyl-2,6-dioxopyrimidin-4-yl)ethynyl]anilino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 132551991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).