[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C27H23FN2O5 — CID 42968677

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H23FN2O5/c1-16(26(31)30-22-11-7-5-9-20(22)28)35-27(32)19-15-23(29-21-10-6-4-8-18(19)21)17-12-13-24(33-2)25(14-17)34-3/h4-16H,1-3H3,(H,30,31)
InChIKeyNCMJKFAVLKWKJY-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.24
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 42968677) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID42968677
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H23FN2O5/c1-16(26(31)30-22-11-7-5-9-20(22)28)35-27(32)19-15-23(29-21-10-6-4-8-18(19)21)17-12-13-24(33-2)25(14-17)34-3/h4-16H,1-3H3,(H,30,31)
InChIKeyNCMJKFAVLKWKJY-UHFFFAOYSA-N
XLogP5.24
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530923
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16528642
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2347243
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 30394729
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 26804363
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 42968677) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)c3ccccc3n2)cc1OC.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is NCMJKFAVLKWKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-16(26(31)30-22-11-7-5-9-20(22)28)35-27(32)19-15-23(29-21-10-6-4-8-18(19)21)17-12-13-24(33-2)25(14-17)34-3/h4-16H,1-3H3,(H,30,31).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 42968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).