[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate

C22H20N2O6 — CID 7782860

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H20N2O6/c1-14(22(26)23-19-11-10-17(24(27)28)13-20(19)29-2)30-21(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13-14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyMASKBXXDURFQTA-CQSZACIVSA-N
MW408.41 g/mol
LogP3.87
Rot. Bonds7

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate (PubChem CID 7782860) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
PubChem CID7782860
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H20N2O6/c1-14(22(26)23-19-11-10-17(24(27)28)13-20(19)29-2)30-21(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13-14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyMASKBXXDURFQTA-CQSZACIVSA-N
XLogP3.87
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.87
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

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960237
(2R)-N-(2-methoxy-4-nitrophenyl)-2-naphthalen-1-yloxypropanamide
CID 7851039
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956503

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate (CID 7782860) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)Cc1cccc2ccccc12.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate?
The InChIKey is MASKBXXDURFQTA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14(22(26)23-19-11-10-17(24(27)28)13-20(19)29-2)30-21(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13-14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate has a molecular weight of 408.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 7782860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).