3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one

C29H37F4NO — CID 123525542

IUPAC3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one
SMILESCCCCCC(CC)C(F)=C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H37F4NO/c1-7-9-10-12-19(8-2)26(30)24-18(3)34-22-16-27(4,5)17-23(35)25(22)28(24,6)20-13-11-14-21(15-20)29(31,32)33/h11,13-15,19H,7-10,12,16-17H2,1-6H3
InChIKeyZTGVEYSSNWODDE-UHFFFAOYSA-N
MW491.61 g/mol
LogP8.91
Rot. Bonds7

About 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one

3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one (PubChem CID 123525542) has the molecular formula C29H37F4NO and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one
PubChem CID123525542
Molecular FormulaC29H37F4NO
Molecular Weight491.61 g/mol
Exact Mass491.28
IUPAC Name3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one
SMILESCCCCCC(CC)C(F)=C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H37F4NO/c1-7-9-10-12-19(8-2)26(30)24-18(3)34-22-16-27(4,5)17-23(35)25(22)28(24,6)20-13-11-14-21(15-20)29(31,32)33/h11,13-15,19H,7-10,12,16-17H2,1-6H3
InChIKeyZTGVEYSSNWODDE-UHFFFAOYSA-N
XLogP8.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one?
The IUPAC name of 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one (CID 123525542) is 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one?
The canonical SMILES for 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one is CCCCCC(CC)C(F)=C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one?
The InChIKey is ZTGVEYSSNWODDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F4NO/c1-7-9-10-12-19(8-2)26(30)24-18(3)34-22-16-27(4,5)17-23(35)25(22)28(24,6)20-13-11-14-21(15-20)29(31,32)33/h11,13-15,19H,7-10,12,16-17H2,1-6H3.
What are the key properties of 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one?
3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one has a molecular weight of 491.61 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1-fluoroheptylidene)-2,4,7,7-tetramethyl-4-[3-(trifluoromethyl)phenyl]-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 123525542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).