[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate

C28H24N2O6 — CID 2223052

IUPAC[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
SMILESCCC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H24N2O6/c1-2-25(31)29-28(20-12-15-21(16-13-20)30(33)34)27-23-11-7-6-8-19(23)14-17-24(27)36-26(32)18-35-22-9-4-3-5-10-22/h3-17,28H,2,18H2,1H3,(H,29,31)/t28-/m0/s1
InChIKeyWABGIGBORRSBKZ-NDEPHWFRSA-N
MW484.51 g/mol
LogP5.35
Rot. Bonds9

About [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate

[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate (PubChem CID 2223052) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
PubChem CID2223052
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
SMILESCCC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H24N2O6/c1-2-25(31)29-28(20-12-15-21(16-13-20)30(33)34)27-23-11-7-6-8-19(23)14-17-24(27)36-26(32)18-35-22-9-4-3-5-10-22/h3-17,28H,2,18H2,1H3,(H,29,31)/t28-/m0/s1
InChIKeyWABGIGBORRSBKZ-NDEPHWFRSA-N
XLogP5.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.35
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2225937
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
CID 7409760
N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
CID 1335808
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665

Frequently Asked Questions

What is the IUPAC name of [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The IUPAC name of [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate (CID 2223052) is [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate.
What is the SMILES notation for [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The canonical SMILES for [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate is CCC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The InChIKey is WABGIGBORRSBKZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-2-25(31)29-28(20-12-15-21(16-13-20)30(33)34)27-23-11-7-6-8-19(23)14-17-24(27)36-26(32)18-35-22-9-4-3-5-10-22/h3-17,28H,2,18H2,1H3,(H,29,31)/t28-/m0/s1.
What are the key properties of [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate?
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate has a molecular weight of 484.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate is sourced from PubChem (CID 2223052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).