[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C28H18BrFN2O3 — CID 3873039

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc(Br)cc1F
InChIInChI=1S/C28H18BrFN2O3/c29-18-12-13-25(23(30)14-18)32-27(33)16-35-28(34)22-15-26(31-24-11-4-3-9-21(22)24)20-10-5-7-17-6-1-2-8-19(17)20/h1-15H,16H2,(H,32,33)
InChIKeyVUONMFJUVXXJGZ-UHFFFAOYSA-N
MW529.37 g/mol
LogP6.75
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 3873039) has the molecular formula C28H18BrFN2O3 and a molecular weight of 529.37 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID3873039
Molecular FormulaC28H18BrFN2O3
Molecular Weight529.37 g/mol
Exact Mass528.05
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc(Br)cc1F
InChIInChI=1S/C28H18BrFN2O3/c29-18-12-13-25(23(30)14-18)32-27(33)16-35-28(34)22-15-26(31-24-11-4-3-9-21(22)24)20-10-5-7-17-6-1-2-8-19(17)20/h1-15H,16H2,(H,32,33)
InChIKeyVUONMFJUVXXJGZ-UHFFFAOYSA-N
XLogP6.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.37
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2335666
[2-oxo-2-(propan-2-ylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2569270
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23992650
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23993753
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 8761833
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23735681
6-bromo-2-naphthalen-1-ylquinoline-4-carboxamide
CID 91689273
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193998
[2-(ethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2129067
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 3873039) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is VUONMFJUVXXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrFN2O3/c29-18-12-13-25(23(30)14-18)32-27(33)16-35-28(34)22-15-26(31-24-11-4-3-9-21(22)24)20-10-5-7-17-6-1-2-8-19(17)20/h1-15H,16H2,(H,32,33).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 529.37 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 3873039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).