ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate

C21H19NO3 — CID 154107970

IUPACethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccccc2)c2cc(N)ccc2c1
InChIInChI=1S/C21H19NO3/c1-2-25-20(23)12-14-10-16-8-9-17(22)13-18(16)19(11-14)21(24)15-6-4-3-5-7-15/h3-11,13H,2,12,22H2,1H3
InChIKeyXNJHICOXJOOQER-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate

ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate (PubChem CID 154107970) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate
PubChem CID154107970
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2ccccc2)c2cc(N)ccc2c1
InChIInChI=1S/C21H19NO3/c1-2-25-20(23)12-14-10-16-8-9-17(22)13-18(16)19(11-14)21(24)15-6-4-3-5-7-15/h3-11,13H,2,12,22H2,1H3
InChIKeyXNJHICOXJOOQER-UHFFFAOYSA-N
XLogP3.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
ethyl 2-phenylacetate
CID 7590
(4-amino-2-ethoxyphenyl)-phenylmethanone
CID 23323350
ethyl 2-(5-benzoyl-1H-pyrrol-3-yl)acetate
CID 14611895
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(5-amino-2-iodophenyl)acetate
CID 134638544
ethyl 2-(4-amino-2-benzoyl-6-chloro-3-pyridinyl)acetate
CID 88847411
9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
CID 174485595
(6-ethylnaphthalen-1-yl)-phenylmethanone
CID 67944513
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate
CID 89265428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate?
The IUPAC name of ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate (CID 154107970) is ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate?
The canonical SMILES for ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate is CCOC(=O)Cc1cc(C(=O)c2ccccc2)c2cc(N)ccc2c1.
What is the InChIKey of ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate?
The InChIKey is XNJHICOXJOOQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-2-25-20(23)12-14-10-16-8-9-17(22)13-18(16)19(11-14)21(24)15-6-4-3-5-7-15/h3-11,13H,2,12,22H2,1H3.
What are the key properties of ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate?
ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate has a molecular weight of 333.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-amino-4-benzoylnaphthalen-2-yl)acetate is sourced from PubChem (CID 154107970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).