[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C18H16Cl2N2O6 — CID 2562561

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-10(13-5-4-12(19)8-14(13)20)21-17(23)9-28-18(24)11-3-6-16(27-2)15(7-11)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyXIVJCVIFNMTSFH-JTQLQIEISA-N
MW427.24 g/mol
LogP3.94
Rot. Bonds7

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2562561) has the molecular formula C18H16Cl2N2O6 and a molecular weight of 427.24 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2562561
Molecular FormulaC18H16Cl2N2O6
Molecular Weight427.24 g/mol
Exact Mass426.04
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-10(13-5-4-12(19)8-14(13)20)21-17(23)9-28-18(24)11-3-6-16(27-2)15(7-11)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyXIVJCVIFNMTSFH-JTQLQIEISA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2565835
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500589
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500586
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 4856781
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 2562561) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is XIVJCVIFNMTSFH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl2N2O6/c1-10(13-5-4-12(19)8-14(13)20)21-17(23)9-28-18(24)11-3-6-16(27-2)15(7-11)22(25)26/h3-8,10H,9H2,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 427.24 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2562561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).