(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide

C20H16F2N2O2 — CID 46739161

IUPAC(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(F)cc1)c1c(C)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C20H16F2N2O2/c1-11(9-18(25)24-15-6-3-13(21)4-7-15)19-12(2)23-17-8-5-14(22)10-16(17)20(19)26/h3-10H,1-2H3,(H,23,26)(H,24,25)/b11-9+
InChIKeyCARZQIACBHGQCP-PKNBQFBNSA-N
MW354.36 g/mol
LogP4.16
Rot. Bonds3

About (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide

(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide (PubChem CID 46739161) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide
PubChem CID46739161
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(F)cc1)c1c(C)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C20H16F2N2O2/c1-11(9-18(25)24-15-6-3-13(21)4-7-15)19-12(2)23-17-8-5-14(22)10-16(17)20(19)26/h3-10H,1-2H3,(H,23,26)(H,24,25)/b11-9+
InChIKeyCARZQIACBHGQCP-PKNBQFBNSA-N
XLogP4.16
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide?
The IUPAC name of (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide (CID 46739161) is (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide.
What is the SMILES notation for (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide?
The canonical SMILES for (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide is C/C(=C\C(=O)Nc1ccc(F)cc1)c1c(C)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide?
The InChIKey is CARZQIACBHGQCP-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-11(9-18(25)24-15-6-3-13(21)4-7-15)19-12(2)23-17-8-5-14(22)10-16(17)20(19)26/h3-10H,1-2H3,(H,23,26)(H,24,25)/b11-9+.
What are the key properties of (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide?
(E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide has a molecular weight of 354.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)-N-(4-fluorophenyl)but-2-enamide is sourced from PubChem (CID 46739161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).