[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate

C23H19N3O7 — CID 20533920

IUPAC[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
SMILESNC(Cc1ccccc1COC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O7/c24-21(22(27)15-5-9-19(10-6-15)25(29)30)13-17-3-1-2-4-18(17)14-33-23(28)16-7-11-20(12-8-16)26(31)32/h1-12,21H,13-14,24H2
InChIKeyOAKDWAYBAGAWDL-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.61
Rot. Bonds9

About [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate

[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate (PubChem CID 20533920) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
PubChem CID20533920
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
SMILESNC(Cc1ccccc1COC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O7/c24-21(22(27)15-5-9-19(10-6-15)25(29)30)13-17-3-1-2-4-18(17)14-33-23(28)16-7-11-20(12-8-16)26(31)32/h1-12,21H,13-14,24H2
InChIKeyOAKDWAYBAGAWDL-UHFFFAOYSA-N
XLogP3.61
TPSA155.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.61
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

(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
CID 166524069
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate?
The IUPAC name of [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate (CID 20533920) is [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate?
The canonical SMILES for [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate is NC(Cc1ccccc1COC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate?
The InChIKey is OAKDWAYBAGAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c24-21(22(27)15-5-9-19(10-6-15)25(29)30)13-17-3-1-2-4-18(17)14-33-23(28)16-7-11-20(12-8-16)26(31)32/h1-12,21H,13-14,24H2.
What are the key properties of [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate?
[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate has a molecular weight of 449.42 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 20533920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).