ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C28H28F5NO4 — CID 58512912

IUPACethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)NC1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F5NO4/c1-4-38-24(36)23-21(18-12-10-17(11-13-18)16-8-6-5-7-9-16)22-19(14-25(2,3)15-20(22)35)34-26(23,37)27(29,30)28(31,32)33/h5-13,21,23,34,37H,4,14-15H2,1-3H3
InChIKeyJOIRHRRWQSZEFB-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.75
Rot. Bonds5

About ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58512912) has the molecular formula C28H28F5NO4 and a molecular weight of 537.53 g/mol. Its IUPAC name is ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID58512912
Molecular FormulaC28H28F5NO4
Molecular Weight537.53 g/mol
Exact Mass537.19
IUPAC Nameethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)NC1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F5NO4/c1-4-38-24(36)23-21(18-12-10-17(11-13-18)16-8-6-5-7-9-16)22-19(14-25(2,3)15-20(22)35)34-26(23,37)27(29,30)28(31,32)33/h5-13,21,23,34,37H,4,14-15H2,1-3H3
InChIKeyJOIRHRRWQSZEFB-UHFFFAOYSA-N
XLogP5.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228806
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 19958927
ethyl (4R,5R,6S)-4-hydroxy-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 98203779
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228815
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl (4R,5R,6R)-4-hydroxy-4-(1,1,2,2,3,3,4,4-octafluorobutyl)-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 98203748
ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731809
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58512912) is ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)NC1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JOIRHRRWQSZEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5NO4/c1-4-38-24(36)23-21(18-12-10-17(11-13-18)16-8-6-5-7-9-16)22-19(14-25(2,3)15-20(22)35)34-26(23,37)27(29,30)28(31,32)33/h5-13,21,23,34,37H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 537.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58512912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).