[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

C19H20ClNO6 — CID 46619461

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c(OC)c1OC
InChIInChI=1S/C19H20ClNO6/c1-11(18(22)21-14-8-6-5-7-13(14)20)27-19(23)12-9-10-15(24-2)17(26-4)16(12)25-3/h5-11H,1-4H3,(H,21,22)
InChIKeyGKTWUBQFXPGNCE-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.55
Rot. Bonds7

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (PubChem CID 46619461) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
PubChem CID46619461
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c(OC)c1OC
InChIInChI=1S/C19H20ClNO6/c1-11(18(22)21-14-8-6-5-7-13(14)20)27-19(23)12-9-10-15(24-2)17(26-4)16(12)25-3/h5-11H,1-4H3,(H,21,22)
InChIKeyGKTWUBQFXPGNCE-UHFFFAOYSA-N
XLogP3.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758496
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
(2R)-N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 42082100
N-(2-chlorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 4943122
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (CID 46619461) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c(OC)c1OC.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is GKTWUBQFXPGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-11(18(22)21-14-8-6-5-7-13(14)20)27-19(23)12-9-10-15(24-2)17(26-4)16(12)25-3/h5-11H,1-4H3,(H,21,22).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate has a molecular weight of 393.82 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 46619461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).