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

C18H18ClNO5 — CID 4613868

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-8-5-4-7-12(13)19)25-18(22)16-14(23-2)9-6-10-15(16)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyPXJKMUUNBGWFCE-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.54
Rot. Bonds6

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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 4613868) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
PubChem CID4613868
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-8-5-4-7-12(13)19)25-18(22)16-14(23-2)9-6-10-15(16)24-3/h4-11H,1-3H3,(H,20,21)
InChIKeyPXJKMUUNBGWFCE-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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 46619461
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014
N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 4943122
(2R)-N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 42082100
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 3600249
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
(2S)-2-(2,3-dichlorophenoxy)-N-(2-methoxyphenyl)propanamide
CID 7372354
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (CID 4613868) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is PXJKMUUNBGWFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-11(17(21)20-13-8-5-4-7-12(13)19)25-18(22)16-14(23-2)9-6-10-15(16)24-3/h4-11H,1-3H3,(H,20,21).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
[1-(2-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-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 4613868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).