[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate

C23H22N2O8 — CID 165397719

IUPAC[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate
SMILESO=Cc1ccc2c(c1)C(COC(=O)C(=O)CCC(=O)NO)c1cc(C(=O)NCCO)ccc1-2
InChIInChI=1S/C23H22N2O8/c26-8-7-24-22(30)14-2-4-16-15-3-1-13(11-27)9-17(15)19(18(16)10-14)12-33-23(31)20(28)5-6-21(29)25-32/h1-4,9-11,19,26,32H,5-8,12H2,(H,24,30)(H,25,29)
InChIKeyQATOHDKRNZFBBH-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.73
Rot. Bonds10

About [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate

[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate (PubChem CID 165397719) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate.

Molecular Properties

Compound Name[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate
PubChem CID165397719
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate
SMILESO=Cc1ccc2c(c1)C(COC(=O)C(=O)CCC(=O)NO)c1cc(C(=O)NCCO)ccc1-2
InChIInChI=1S/C23H22N2O8/c26-8-7-24-22(30)14-2-4-16-15-3-1-13(11-27)9-17(15)19(18(16)10-14)12-33-23(31)20(28)5-6-21(29)25-32/h1-4,9-11,19,26,32H,5-8,12H2,(H,24,30)(H,25,29)
InChIKeyQATOHDKRNZFBBH-UHFFFAOYSA-N
XLogP0.73
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-butylcarbamate
CID 135228096
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
[2-[2-(1-ethoxyethoxy)ethylcarbamoyl]-7-(2-propan-2-yloxyethylcarbamoyl)-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 89247588
9-(hydroxymethyl)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-9H-fluorene-2-carboxylic acid
CID 67983888
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-9-(hydroxymethyl)-9H-fluorene-2-carboxamide;ethane
CID 156719233
[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 172844336
N-(3-hydroxypropyl)-4-[2-[4-(3-hydroxypropylcarbamoyl)phenyl]ethenyl]benzamide
CID 71357848
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-formylbenzamide
CID 89427030
3-[2-(4-chlorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 67002277
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437

Frequently Asked Questions

What is the IUPAC name of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate?
The IUPAC name of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate (CID 165397719) is [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate.
What is the SMILES notation for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate?
The canonical SMILES for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate is O=Cc1ccc2c(c1)C(COC(=O)C(=O)CCC(=O)NO)c1cc(C(=O)NCCO)ccc1-2.
What is the InChIKey of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate?
The InChIKey is QATOHDKRNZFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8/c26-8-7-24-22(30)14-2-4-16-15-3-1-13(11-27)9-17(15)19(18(16)10-14)12-33-23(31)20(28)5-6-21(29)25-32/h1-4,9-11,19,26,32H,5-8,12H2,(H,24,30)(H,25,29).
What are the key properties of [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate?
[2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate has a molecular weight of 454.44 g/mol, XLogP of 0.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-7-(2-hydroxyethylcarbamoyl)-9H-fluoren-9-yl]methyl 5-(hydroxyamino)-2,5-dioxopentanoate is sourced from PubChem (CID 165397719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).