[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

C18H18ClNO5 — CID 3600249

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-9-7-12(19)8-10-13)25-18(22)16-14(23-2)5-4-6-15(16)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyGWJRECVGNHBACA-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.54
Rot. Bonds6

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 3600249) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
PubChem CID3600249
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-9-7-12(19)8-10-13)25-18(22)16-14(23-2)5-4-6-15(16)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyGWJRECVGNHBACA-UHFFFAOYSA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722742
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 2651761

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (CID 3600249) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is GWJRECVGNHBACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-11(17(21)20-13-9-7-12(19)8-10-13)25-18(22)16-14(23-2)5-4-6-15(16)24-3/h4-11H,1-3H3,(H,20,21).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate has a molecular weight of 363.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 3600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).