[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate

C18H17Cl2NO5 — CID 42963207

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2cccc(Cl)c2Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10(17(22)21-13-8-5-7-12(19)15(13)20)26-18(23)11-6-4-9-14(24-2)16(11)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyWWYZINJLCUBJTI-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.19
Rot. Bonds6

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate (PubChem CID 42963207) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
PubChem CID42963207
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2cccc(Cl)c2Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10(17(22)21-13-8-5-7-12(19)15(13)20)26-18(23)11-6-4-9-14(24-2)16(11)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyWWYZINJLCUBJTI-UHFFFAOYSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.19
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] 2,6-dimethoxybenzoate
CID 4613868
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384330
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384329
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
CID 42972959
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
N-(2,3-dichlorophenyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 47005825
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2495102
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate (CID 42963207) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)Nc2cccc(Cl)c2Cl)c1OC.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate?
The InChIKey is WWYZINJLCUBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-10(17(22)21-13-8-5-7-12(19)15(13)20)26-18(23)11-6-4-9-14(24-2)16(11)25-3/h4-10H,1-3H3,(H,21,22).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate has a molecular weight of 398.24 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 42963207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).