[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C25H19FN2O3 — CID 7846055

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H19FN2O3/c1-16-23(25(30)31-15-22(29)27-21-14-8-6-12-19(21)26)18-11-5-7-13-20(18)28-24(16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,27,29)
InChIKeyBIDZSVDOXXRBIE-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.14
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 7846055) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID7846055
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H19FN2O3/c1-16-23(25(30)31-15-22(29)27-21-14-8-6-12-19(21)26)18-11-5-7-13-20(18)28-24(16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,27,29)
InChIKeyBIDZSVDOXXRBIE-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 7846055) is [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is BIDZSVDOXXRBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-16-23(25(30)31-15-22(29)27-21-14-8-6-12-19(21)26)18-11-5-7-13-20(18)28-24(16)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,27,29).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7846055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).