[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

C18H17F2NO5 — CID 46629660

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2NO5/c1-10(17(22)21-16-11(19)6-4-7-12(16)20)26-18(23)15-13(24-2)8-5-9-14(15)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyHEGDVXMFEHVYRO-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.17
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 46629660) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
PubChem CID46629660
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2NO5/c1-10(17(22)21-16-11(19)6-4-7-12(16)20)26-18(23)15-13(24-2)8-5-9-14(15)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyHEGDVXMFEHVYRO-UHFFFAOYSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619956
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 3600249
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309259
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 40882857
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382521
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16523519
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513592
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385326
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935711

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (CID 46629660) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is HEGDVXMFEHVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c1-10(17(22)21-16-11(19)6-4-7-12(16)20)26-18(23)15-13(24-2)8-5-9-14(15)25-3/h4-10H,1-3H3,(H,21,22).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate has a molecular weight of 365.33 g/mol, XLogP of 3.17, 6 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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 46629660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).