ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate

C21H17F3O3 — CID 2740455

IUPACethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC(=Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H17F3O3/c1-2-27-20(26)16-8-9-18-14(12-16)6-7-15(19(18)25)10-13-4-3-5-17(11-13)21(22,23)24/h3-5,8-12H,2,6-7H2,1H3
InChIKeyPMRYXWRYEITPLY-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.09
Rot. Bonds3

About ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate

ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 2740455) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
PubChem CID2740455
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Nameethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CCC(=Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C21H17F3O3/c1-2-27-20(26)16-8-9-18-14(12-16)6-7-15(19(18)25)10-13-4-3-5-17(11-13)21(22,23)24/h3-5,8-12H,2,6-7H2,1H3
InChIKeyPMRYXWRYEITPLY-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Bms-181156
CID 445576
peri-Naphthalide
CID 223824
SR 11237
CID 127019
Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056
Ethyl 2-benzoylbenzoate
CID 221768
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate (CID 2740455) is ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate is CCOC(=O)c1ccc2c(c1)CCC(=Cc1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is PMRYXWRYEITPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c1-2-27-20(26)16-8-9-18-14(12-16)6-7-15(19(18)25)10-13-4-3-5-17(11-13)21(22,23)24/h3-5,8-12H,2,6-7H2,1H3.
What are the key properties of ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate?
ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-6-[[3-(trifluoromethyl)phenyl]methylidene]-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 2740455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).