[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C26H23NO5 — CID 42984340

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)n1C(C)C
InChIInChI=1S/C26H23NO5/c1-14(2)27-15(3)12-21(16(27)4)22(28)13-32-26(31)20-11-7-10-19-23(20)25(30)18-9-6-5-8-17(18)24(19)29/h5-12,14H,13H2,1-4H3
InChIKeyNJSSLEDPXFOQQE-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.50
Rot. Bonds5

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 42984340) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID42984340
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)n1C(C)C
InChIInChI=1S/C26H23NO5/c1-14(2)27-15(3)12-21(16(27)4)22(28)13-32-26(31)20-11-7-10-19-23(20)25(30)18-9-6-5-8-17(18)24(19)29/h5-12,14H,13H2,1-4H3
InChIKeyNJSSLEDPXFOQQE-UHFFFAOYSA-N
XLogP4.50
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530122
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654762
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 42984340) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is Cc1cc(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is NJSSLEDPXFOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-14(2)27-15(3)12-21(16(27)4)22(28)13-32-26(31)20-11-7-10-19-23(20)25(30)18-9-6-5-8-17(18)24(19)29/h5-12,14H,13H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 42984340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).