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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Related Compounds

2-[6-(4-Aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 89256206
Ethyl 4-(4-aminophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 53238351
Methyl 2-[(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 21985843
Methyl 4-(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoate
CID 21985864
4-[4-(4-Amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 23549315
Methyl (1R,2R)-2-[(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 58681300
trans-(1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]-1-methylcyclopentane-1-carboxylic acid
CID 67147315
Methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate
CID 68964546
4-[4-(4-Amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid
CID 69275749
methyl (1R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate
CID 69642932
Methyl 4-[4-(4-aminophenyl)-2-fluorophenyl]-2,2-dimethyl-4-oxobutanoate
CID 69643156
Ethyl 2-[6-(4-nitrophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71062840

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).