[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate

C22H18ClFN2O4 — CID 55442370

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H18ClFN2O4/c1-12(21(28)26-19-8-7-16(23)11-18(19)24)30-22(29)17-9-14-5-3-4-6-15(14)10-20(17)25-13(2)27/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyOBQFMZYYNFXWOP-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.77
Rot. Bonds5

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate (PubChem CID 55442370) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
PubChem CID55442370
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C22H18ClFN2O4/c1-12(21(28)26-19-8-7-16(23)11-18(19)24)30-22(29)17-9-14-5-3-4-6-15(14)10-20(17)25-13(2)27/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyOBQFMZYYNFXWOP-UHFFFAOYSA-N
XLogP4.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960047
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate (CID 55442370) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate is CC(=O)Nc1cc2ccccc2cc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
The InChIKey is OBQFMZYYNFXWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-12(21(28)26-19-8-7-16(23)11-18(19)24)30-22(29)17-9-14-5-3-4-6-15(14)10-20(17)25-13(2)27/h3-12H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate has a molecular weight of 428.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate is sourced from PubChem (CID 55442370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).