ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate

C22H24ClNO3 — CID 89239936

IUPACethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC)CCc2cc(-c3ccc(N)cc3Cl)ccc2C1=O
InChIInChI=1S/C22H24ClNO3/c1-3-22(13-20(25)27-4-2)10-9-15-11-14(5-7-18(15)21(22)26)17-8-6-16(24)12-19(17)23/h5-8,11-12H,3-4,9-10,13,24H2,1-2H3
InChIKeyOWYBZMCLNZRNCF-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.07
Rot. Bonds5

About ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate

ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 89239936) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
PubChem CID89239936
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Nameethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC)CCc2cc(-c3ccc(N)cc3Cl)ccc2C1=O
InChIInChI=1S/C22H24ClNO3/c1-3-22(13-20(25)27-4-2)10-9-15-11-14(5-7-18(15)21(22)26)17-8-6-16(24)12-19(17)23/h5-8,11-12H,3-4,9-10,13,24H2,1-2H3
InChIKeyOWYBZMCLNZRNCF-UHFFFAOYSA-N
XLogP5.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate (CID 89239936) is ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate is CCOC(=O)CC1(CC)CCc2cc(-c3ccc(N)cc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate?
The InChIKey is OWYBZMCLNZRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-3-22(13-20(25)27-4-2)10-9-15-11-14(5-7-18(15)21(22)26)17-8-6-16(24)12-19(17)23/h5-8,11-12H,3-4,9-10,13,24H2,1-2H3.
What are the key properties of ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate?
ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 385.89 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 89239936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).