[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

C19H20ClNO4 — CID 3600010

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20ClNO4/c1-11-5-6-14(9-12(11)2)19(23)25-13(3)18(22)21-16-10-15(20)7-8-17(16)24-4/h5-10,13H,1-4H3,(H,21,22)
InChIKeyQSHUQGFCTGYARD-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.15
Rot. Bonds5

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (PubChem CID 3600010) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
PubChem CID3600010
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20ClNO4/c1-11-5-6-14(9-12(11)2)19(23)25-13(3)18(22)21-16-10-15(20)7-8-17(16)24-4/h5-10,13H,1-4H3,(H,21,22)
InChIKeyQSHUQGFCTGYARD-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.15
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
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate (CID 3600010) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
The InChIKey is QSHUQGFCTGYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11-5-6-14(9-12(11)2)19(23)25-13(3)18(22)21-16-10-15(20)7-8-17(16)24-4/h5-10,13H,1-4H3,(H,21,22).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate has a molecular weight of 361.83 g/mol, XLogP of 4.15, 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] 3,4-dimethylbenzoate is sourced from PubChem (CID 3600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).