[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate

C17H16ClNO4 — CID 17419639

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-11(23-17(21)12-6-4-3-5-7-12)16(20)19-14-10-13(18)8-9-15(14)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyAFUKDGUEHAGEQD-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.53
Rot. Bonds5

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate (PubChem CID 17419639) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
PubChem CID17419639
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-11(23-17(21)12-6-4-3-5-7-12)16(20)19-14-10-13(18)8-9-15(14)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeyAFUKDGUEHAGEQD-UHFFFAOYSA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838837
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate (CID 17419639) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate?
The InChIKey is AFUKDGUEHAGEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(23-17(21)12-6-4-3-5-7-12)16(20)19-14-10-13(18)8-9-15(14)22-2/h3-11H,1-2H3,(H,19,20).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate has a molecular weight of 333.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 17419639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).