[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C19H17FN2O7 — CID 2359754

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O7/c1-28-17-8-6-14(22(26)27)10-15(17)21-18(24)11-29-19(25)9-7-16(23)12-2-4-13(20)5-3-12/h2-6,8,10H,7,9,11H2,1H3,(H,21,24)
InChIKeyKUCGLCQLHBOPNL-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.89
Rot. Bonds9

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2359754) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2359754
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O7/c1-28-17-8-6-14(22(26)27)10-15(17)21-18(24)11-29-19(25)9-7-16(23)12-2-4-13(20)5-3-12/h2-6,8,10H,7,9,11H2,1H3,(H,21,24)
InChIKeyKUCGLCQLHBOPNL-UHFFFAOYSA-N
XLogP2.89
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide
CID 1260384
N-(4-methoxy-3-nitrophenyl)-3,5-dimethylbenzamide
CID 2208981
4-Methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester
CID 2338070
[1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 16229684
1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl cyclopentanecarboxylate
CID 24817078
N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
CID 674958
Methyl 2-{[(2-nitrophenoxy)acetyl]amino}benzoate
CID 717213
N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 891067
2-Methoxyethyl 4-{[(4-nitrophenoxy)acetyl]amino}benzoate
CID 1630905
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2342858
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2405975
Diethyl 5-[[2-(4-nitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2632210

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2359754) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is KUCGLCQLHBOPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-28-17-8-6-14(22(26)27)10-15(17)21-18(24)11-29-19(25)9-7-16(23)12-2-4-13(20)5-3-12/h2-6,8,10H,7,9,11H2,1H3,(H,21,24).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 404.35 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2359754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).