ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate

C22H25NO3 — CID 89240007

IUPACethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C22H25NO3/c1-4-26-21(25)22(2,3)19-12-8-16-13-15(7-11-18(16)20(19)24)14-5-9-17(23)10-6-14/h5-7,9-11,13,19H,4,8,12,23H2,1-3H3
InChIKeyYQBZXCLPDHWJMB-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.27
Rot. Bonds4

About ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate

ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate (PubChem CID 89240007) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate
PubChem CID89240007
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C22H25NO3/c1-4-26-21(25)22(2,3)19-12-8-16-13-15(7-11-18(16)20(19)24)14-5-9-17(23)10-6-14/h5-7,9-11,13,19H,4,8,12,23H2,1-3H3
InChIKeyYQBZXCLPDHWJMB-UHFFFAOYSA-N
XLogP4.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate (CID 89240007) is ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1CCc2cc(-c3ccc(N)cc3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate?
The InChIKey is YQBZXCLPDHWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-26-21(25)22(2,3)19-12-8-16-13-15(7-11-18(16)20(19)24)14-5-9-17(23)10-6-14/h5-7,9-11,13,19H,4,8,12,23H2,1-3H3.
What are the key properties of ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate?
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate has a molecular weight of 351.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 89240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).