dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate

C16H22FN2O9P — CID 166450255

IUPACdimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate
SMILESCCOP(=O)(OCC)C(C(=O)OC)C(Nc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C16H22FN2O9P/c1-5-27-29(24,28-6-2)14(16(21)26-4)13(15(20)25-3)18-10-7-8-11(17)12(9-10)19(22)23/h7-9,13-14,18H,5-6H2,1-4H3
InChIKeyDGGPZDRQSVGQBY-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.50
Rot. Bonds11

About dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate

dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate (PubChem CID 166450255) has the molecular formula C16H22FN2O9P and a molecular weight of 436.33 g/mol. Its IUPAC name is dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate
PubChem CID166450255
Molecular FormulaC16H22FN2O9P
Molecular Weight436.33 g/mol
Exact Mass436.10
IUPAC Namedimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate
SMILESCCOP(=O)(OCC)C(C(=O)OC)C(Nc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C16H22FN2O9P/c1-5-27-29(24,28-6-2)14(16(21)26-4)13(15(20)25-3)18-10-7-8-11(17)12(9-10)19(22)23/h7-9,13-14,18H,5-6H2,1-4H3
InChIKeyDGGPZDRQSVGQBY-UHFFFAOYSA-N
XLogP2.50
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-methoxy-3-nitroaniline
CID 154020303
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
3-(ethoxymethyl)-N-(4-fluoro-3-nitrophenyl)-4-methoxybenzamide
CID 9076960
3,5-diethoxy-N-(4-fluoro-3-nitrophenyl)benzamide
CID 875669
2-hydroxyethyl N-(4-fluoro-3-nitrophenyl)carbamate
CID 79345647
N-(4-fluoro-3-nitrophenyl)-2,2-dimethylbutanamide
CID 1147566
3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
CID 65338241
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
4-fluoro-N-methyl-3-nitroaniline
CID 63089505

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate?
The IUPAC name of dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate (CID 166450255) is dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate.
What is the SMILES notation for dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate?
The canonical SMILES for dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate is CCOP(=O)(OCC)C(C(=O)OC)C(Nc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate?
The InChIKey is DGGPZDRQSVGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN2O9P/c1-5-27-29(24,28-6-2)14(16(21)26-4)13(15(20)25-3)18-10-7-8-11(17)12(9-10)19(22)23/h7-9,13-14,18H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate?
dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate has a molecular weight of 436.33 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate is sourced from PubChem (CID 166450255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).