[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate

C28H25NO5 — CID 2225937

IUPAC[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate
SMILESCOc1ccc([C@@H](NC(C)=O)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H25NO5/c1-19(30)29-28(21-12-15-22(32-2)16-13-21)27-24-11-7-6-8-20(24)14-17-25(27)34-26(31)18-33-23-9-4-3-5-10-23/h3-17,28H,18H2,1-2H3,(H,29,30)/t28-/m1/s1
InChIKeyBXILDFBDHOPQHW-MUUNZHRXSA-N
MW455.51 g/mol
LogP5.06
Rot. Bonds8

About [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate

[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate (PubChem CID 2225937) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate
PubChem CID2225937
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate
SMILESCOc1ccc([C@@H](NC(C)=O)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H25NO5/c1-19(30)29-28(21-12-15-22(32-2)16-13-21)27-24-11-7-6-8-20(24)14-17-25(27)34-26(31)18-33-23-9-4-3-5-10-23/h3-17,28H,18H2,1-2H3,(H,29,30)/t28-/m1/s1
InChIKeyBXILDFBDHOPQHW-MUUNZHRXSA-N
XLogP5.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2265476
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 95180836
N-[(S)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878876
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878875
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
(2-chlorophenyl) 2-(4-methoxyphenoxy)acetate
CID 733471
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219

Frequently Asked Questions

What is the IUPAC name of [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The IUPAC name of [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate (CID 2225937) is [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate.
What is the SMILES notation for [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The canonical SMILES for [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate is COc1ccc([C@@H](NC(C)=O)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate?
The InChIKey is BXILDFBDHOPQHW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25NO5/c1-19(30)29-28(21-12-15-22(32-2)16-13-21)27-24-11-7-6-8-20(24)14-17-25(27)34-26(31)18-33-23-9-4-3-5-10-23/h3-17,28H,18H2,1-2H3,(H,29,30)/t28-/m1/s1.
What are the key properties of [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate?
[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate has a molecular weight of 455.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate is sourced from PubChem (CID 2225937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).