[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate

C23H19N3O8 — CID 126186422

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O8/c27-22(24-17-4-6-18(7-5-17)25(29)30)12-13-23(28)33-15-16-2-1-3-21(14-16)34-20-10-8-19(9-11-20)26(31)32/h1-11,14H,12-13,15H2,(H,24,27)
InChIKeyUQAYGTLUEIXZAH-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.76
Rot. Bonds10

About [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate

[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 126186422) has the molecular formula C23H19N3O8 and a molecular weight of 465.42 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID126186422
Molecular FormulaC23H19N3O8
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O8/c27-22(24-17-4-6-18(7-5-17)25(29)30)12-13-23(28)33-15-16-2-1-3-21(14-16)34-20-10-8-19(9-11-20)26(31)32/h1-11,14H,12-13,15H2,(H,24,27)
InChIKeyUQAYGTLUEIXZAH-UHFFFAOYSA-N
XLogP4.76
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate (CID 126186422) is [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is UQAYGTLUEIXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8/c27-22(24-17-4-6-18(7-5-17)25(29)30)12-13-23(28)33-15-16-2-1-3-21(14-16)34-20-10-8-19(9-11-20)26(31)32/h1-11,14H,12-13,15H2,(H,24,27).
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate?
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 465.42 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 126186422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).