1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one

C26H25F3N2O4 — CID 143687918

IUPAC1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one
SMILESCCOCCn1c(=O)c(CNCc2ccco2)cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C26H25F3N2O4/c1-2-33-13-11-31-24-15-19(18-7-9-22(10-8-18)35-26(27,28)29)5-6-20(24)14-21(25(31)32)16-30-17-23-4-3-12-34-23/h3-10,12,14-15,30H,2,11,13,16-17H2,1H3
InChIKeyZAAFROQIVIOUGR-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.49
Rot. Bonds10

About 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one

1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one (PubChem CID 143687918) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one
PubChem CID143687918
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one
SMILESCCOCCn1c(=O)c(CNCc2ccco2)cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C26H25F3N2O4/c1-2-33-13-11-31-24-15-19(18-7-9-22(10-8-18)35-26(27,28)29)5-6-20(24)14-21(25(31)32)16-30-17-23-4-3-12-34-23/h3-10,12,14-15,30H,2,11,13,16-17H2,1H3
InChIKeyZAAFROQIVIOUGR-UHFFFAOYSA-N
XLogP5.49
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one?
The IUPAC name of 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one (CID 143687918) is 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one is CCOCCn1c(=O)c(CNCc2ccco2)cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one?
The InChIKey is ZAAFROQIVIOUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-2-33-13-11-31-24-15-19(18-7-9-22(10-8-18)35-26(27,28)29)5-6-20(24)14-21(25(31)32)16-30-17-23-4-3-12-34-23/h3-10,12,14-15,30H,2,11,13,16-17H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one?
1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one has a molecular weight of 486.49 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[(furan-2-ylmethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]quinolin-2-one is sourced from PubChem (CID 143687918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).