ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate

C26H22F3NO3 — CID 46206945

IUPACethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C26H22F3NO3/c1-2-33-25(32)21-5-3-4-17(14-21)16-30-23-12-8-19(15-20(23)9-13-24(30)31)18-6-10-22(11-7-18)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3
InChIKeyKOQVSFBFIVIBCJ-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.03
Rot. Bonds5

About ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate

ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate (PubChem CID 46206945) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate
PubChem CID46206945
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Nameethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C26H22F3NO3/c1-2-33-25(32)21-5-3-4-17(14-21)16-30-23-12-8-19(15-20(23)9-13-24(30)31)18-6-10-22(11-7-18)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3
InChIKeyKOQVSFBFIVIBCJ-UHFFFAOYSA-N
XLogP6.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate 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

Acetic acid 1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 645583
N-(2-aminoethyl)-4-methyl-N-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)benzamide
CID 46881582
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
CID 1106361
Butyric acid (2R,4S)-1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 1128148
Butyric acid (2R,4R)-1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 1128149
Butyric acid 1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 2882340
Propionic acid 1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 3134422
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid ethyl ester
CID 11161937
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid methyl ester
CID 11173292
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid tert-butyl ester
CID 11243912
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid isopropyl ester
CID 11381020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate (CID 46206945) is ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate is CCOC(=O)c1cccc(CN2C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate?
The InChIKey is KOQVSFBFIVIBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-2-33-25(32)21-5-3-4-17(14-21)16-30-23-12-8-19(15-20(23)9-13-24(30)31)18-6-10-22(11-7-18)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3.
What are the key properties of ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate?
ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate has a molecular weight of 453.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]methyl]benzoate is sourced from PubChem (CID 46206945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).