(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide

C22H18N2O6 — CID 8529510

IUPAC(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Oc2ccc(C=O)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C22H18N2O6/c1-29-18-9-5-8-17(13-18)23-22(26)21(16-6-3-2-4-7-16)30-20-11-10-15(14-25)12-19(20)24(27)28/h2-14,21H,1H3,(H,23,26)/t21-/m0/s1
InChIKeyCASGKWBURMLFGX-NRFANRHFSA-N
MW406.39 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide

(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 8529510) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID8529510
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Oc2ccc(C=O)cc2[N+](=O)[O-])c2ccccc2)c1
InChIInChI=1S/C22H18N2O6/c1-29-18-9-5-8-17(13-18)23-22(26)21(16-6-3-2-4-7-16)30-20-11-10-15(14-25)12-19(20)24(27)28/h2-14,21H,1H3,(H,23,26)/t21-/m0/s1
InChIKeyCASGKWBURMLFGX-NRFANRHFSA-N
XLogP4.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 7865797
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
4-methoxy-3-nitrobenzaldehyde
CID 700608
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(4-methylphenyl)-2-phenylacetamide
CID 8534757
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559100
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide (CID 8529510) is (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)[C@@H](Oc2ccc(C=O)cc2[N+](=O)[O-])c2ccccc2)c1.
What is the InChIKey of (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is CASGKWBURMLFGX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-18-9-5-8-17(13-18)23-22(26)21(16-6-3-2-4-7-16)30-20-11-10-15(14-25)12-19(20)24(27)28/h2-14,21H,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide?
(2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 406.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-formyl-2-nitrophenoxy)-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 8529510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).