[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C21H22ClF2NO5 — CID 46624157

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H22ClF2NO5/c1-11(2)10-29-19-14(22)8-13(9-17(19)28-4)21(27)30-12(3)20(26)25-18-15(23)6-5-7-16(18)24/h5-9,11-12H,10H2,1-4H3,(H,25,26)
InChIKeyNZIDRFOXAJYANH-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.85
Rot. Bonds8

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 46624157) has the molecular formula C21H22ClF2NO5 and a molecular weight of 441.86 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID46624157
Molecular FormulaC21H22ClF2NO5
Molecular Weight441.86 g/mol
Exact Mass441.12
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H22ClF2NO5/c1-11(2)10-29-19-14(22)8-13(9-17(19)28-4)21(27)30-12(3)20(26)25-18-15(23)6-5-7-16(18)24/h5-9,11-12H,10H2,1-4H3,(H,25,26)
InChIKeyNZIDRFOXAJYANH-UHFFFAOYSA-N
XLogP4.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
3-chloro-N'-(2-fluorobenzoyl)-5-methoxy-4-(2-methylpropoxy)benzohydrazide
CID 26799191
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 8957800
(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 18135379
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311629

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 46624157) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc(Cl)c1OCC(C)C.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is NZIDRFOXAJYANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO5/c1-11(2)10-29-19-14(22)8-13(9-17(19)28-4)21(27)30-12(3)20(26)25-18-15(23)6-5-7-16(18)24/h5-9,11-12H,10H2,1-4H3,(H,25,26).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 441.86 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 46624157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).