[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate

C26H21NO3 — CID 2265476

IUPAC[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
SMILESCC(=O)N[C@@H](c1ccccc1)c1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H21NO3/c1-18(28)27-25(20-11-4-2-5-12-20)24-22-15-9-8-10-19(22)16-17-23(24)30-26(29)21-13-6-3-7-14-21/h2-17,25H,1H3,(H,27,28)/t25-/m0/s1
InChIKeyYITKCAYDJXOQQT-VWLOTQADSA-N
MW395.46 g/mol
LogP5.28
Rot. Bonds5

About [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate

[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate (PubChem CID 2265476) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
PubChem CID2265476
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
SMILESCC(=O)N[C@@H](c1ccccc1)c1c(OC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H21NO3/c1-18(28)27-25(20-11-4-2-5-12-20)24-22-15-9-8-10-19(22)16-17-23(24)30-26(29)21-13-6-3-7-14-21/h2-17,25H,1H3,(H,27,28)/t25-/m0/s1
InChIKeyYITKCAYDJXOQQT-VWLOTQADSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
[1-[(R)-acetamido-(4-methoxyphenyl)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2225937
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
[2-[hydroxy(phenyl)methoxy]naphthalen-1-yl] benzoate
CID 89053787
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897
(1S)-N-[(S)-(2-methoxynaphthalen-1-yl)-phenylmethyl]-1-phenylethanamine
CID 102334236
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methoxybenzamide
CID 2787112
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788

Frequently Asked Questions

What is the IUPAC name of [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate (CID 2265476) is [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate is CC(=O)N[C@@H](c1ccccc1)c1c(OC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate?
The InChIKey is YITKCAYDJXOQQT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21NO3/c1-18(28)27-25(20-11-4-2-5-12-20)24-22-15-9-8-10-19(22)16-17-23(24)30-26(29)21-13-6-3-7-14-21/h2-17,25H,1H3,(H,27,28)/t25-/m0/s1.
What are the key properties of [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate?
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate has a molecular weight of 395.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 2265476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).