[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

C21H17ClFNO4 — CID 8596572

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C21H17ClFNO4/c1-12(20(25)24-18-9-7-13(23)11-17(18)22)28-21(26)16-8-10-19(27-2)15-6-4-3-5-14(15)16/h3-12H,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyQEJYAMVSYMAKDW-GFCCVEGCSA-N
MW401.82 g/mol
LogP4.82
Rot. Bonds5

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (PubChem CID 8596572) has the molecular formula C21H17ClFNO4 and a molecular weight of 401.82 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
PubChem CID8596572
Molecular FormulaC21H17ClFNO4
Molecular Weight401.82 g/mol
Exact Mass401.08
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C21H17ClFNO4/c1-12(20(25)24-18-9-7-13(23)11-17(18)22)28-21(26)16-8-10-19(27-2)15-6-4-3-5-14(15)16/h3-12H,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyQEJYAMVSYMAKDW-GFCCVEGCSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 46619461
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
(2R)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834392
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834391
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (CID 8596572) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c2ccccc12.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The InChIKey is QEJYAMVSYMAKDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17ClFNO4/c1-12(20(25)24-18-9-7-13(23)11-17(18)22)28-21(26)16-8-10-19(27-2)15-6-4-3-5-14(15)16/h3-12H,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate has a molecular weight of 401.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 8596572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).