[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

C21H17F2NO4 — CID 9003063

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c2ccccc12
InChIInChI=1S/C21H17F2NO4/c1-12(20(25)24-18-11-13(22)7-9-17(18)23)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-/m0/s1
InChIKeyAFWDETINZSWEDG-LBPRGKRZSA-N
MW385.37 g/mol
LogP4.31
Rot. Bonds5

About [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (PubChem CID 9003063) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
PubChem CID9003063
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c2ccccc12
InChIInChI=1S/C21H17F2NO4/c1-12(20(25)24-18-11-13(22)7-9-17(18)23)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-/m0/s1
InChIKeyAFWDETINZSWEDG-LBPRGKRZSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758496
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(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
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (CID 9003063) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)c2ccccc12.
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The InChIKey is AFWDETINZSWEDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-12(20(25)24-18-11-13(22)7-9-17(18)23)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-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 9003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).