(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate

C46H28N2O8 — CID 11721827

IUPAC(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate
SMILESO=C(CCc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(CCC(=O)ON6C(=O)C=CC6=O)cc5)ccc5ccc2c3c54)cc1)ON1C(=O)C=CC1=O
InChIInChI=1S/C46H28N2O8/c49-39-23-24-40(50)47(39)55-43(53)27-11-31-5-1-29(2-6-31)9-13-33-15-17-35-20-22-38-34(16-18-36-19-21-37(33)45(35)46(36)38)14-10-30-3-7-32(8-4-30)12-28-44(54)56-48-41(51)25-26-42(48)52/h1-8,15-26H,11-12,27-28H2
InChIKeyBLNMPWBEURDZBY-UHFFFAOYSA-N
MW736.74 g/mol
LogP6.02
Rot. Bonds8

About (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate

(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate (PubChem CID 11721827) has the molecular formula C46H28N2O8 and a molecular weight of 736.74 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate
PubChem CID11721827
Molecular FormulaC46H28N2O8
Molecular Weight736.74 g/mol
Exact Mass736.18
IUPAC Name(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate
SMILESO=C(CCc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(CCC(=O)ON6C(=O)C=CC6=O)cc5)ccc5ccc2c3c54)cc1)ON1C(=O)C=CC1=O
InChIInChI=1S/C46H28N2O8/c49-39-23-24-40(50)47(39)55-43(53)27-11-31-5-1-29(2-6-31)9-13-33-15-17-35-20-22-38-34(16-18-36-19-21-37(33)45(35)46(36)38)14-10-30-3-7-32(8-4-30)12-28-44(54)56-48-41(51)25-26-42(48)52/h1-8,15-26H,11-12,27-28H2
InChIKeyBLNMPWBEURDZBY-UHFFFAOYSA-N
XLogP6.02
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.74
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate with MolForge

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Related Compounds

1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
CID 177419801
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline
CID 102024816
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
CID 58319096

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate (CID 11721827) is (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate is O=C(CCc1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(CCC(=O)ON6C(=O)C=CC6=O)cc5)ccc5ccc2c3c54)cc1)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate?
The InChIKey is BLNMPWBEURDZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O8/c49-39-23-24-40(50)47(39)55-43(53)27-11-31-5-1-29(2-6-31)9-13-33-15-17-35-20-22-38-34(16-18-36-19-21-37(33)45(35)46(36)38)14-10-30-3-7-32(8-4-30)12-28-44(54)56-48-41(51)25-26-42(48)52/h1-8,15-26H,11-12,27-28H2.
What are the key properties of (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate?
(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate has a molecular weight of 736.74 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate is sourced from PubChem (CID 11721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).