[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

C28H22ClN3O11 — CID 19645357

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
SMILESO=C(CCCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H22ClN3O11/c29-22-12-9-19(14-23(22)32(40)41)24(33)15-42-27(36)6-2-5-26(35)30-20-10-7-17(8-11-20)28(37)43-16-25(34)18-3-1-4-21(13-18)31(38)39/h1,3-4,7-14H,2,5-6,15-16H2,(H,30,35)
InChIKeyWAFHDTGDDIDEQN-UHFFFAOYSA-N
MW611.95 g/mol
LogP4.73
Rot. Bonds14

About [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (PubChem CID 19645357) has the molecular formula C28H22ClN3O11 and a molecular weight of 611.95 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
PubChem CID19645357
Molecular FormulaC28H22ClN3O11
Molecular Weight611.95 g/mol
Exact Mass611.09
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
SMILESO=C(CCCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H22ClN3O11/c29-22-12-9-19(14-23(22)32(40)41)24(33)15-42-27(36)6-2-5-26(35)30-20-10-7-17(8-11-20)28(37)43-16-25(34)18-3-1-4-21(13-18)31(38)39/h1,3-4,7-14H,2,5-6,15-16H2,(H,30,35)
InChIKeyWAFHDTGDDIDEQN-UHFFFAOYSA-N
XLogP4.73
TPSA202.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1338668
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 1339104
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 2902130
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate (CID 19645357) is [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is O=C(CCCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
The InChIKey is WAFHDTGDDIDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O11/c29-22-12-9-19(14-23(22)32(40)41)24(33)15-42-27(36)6-2-5-26(35)30-20-10-7-17(8-11-20)28(37)43-16-25(34)18-3-1-4-21(13-18)31(38)39/h1,3-4,7-14H,2,5-6,15-16H2,(H,30,35).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate has a molecular weight of 611.95 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 19645357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).