[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate

C19H21NO6 — CID 46790872

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H21NO6/c1-12(26-19(22)13-5-7-14(23-2)8-6-13)18(21)20-16-11-15(24-3)9-10-17(16)25-4/h5-12H,1-4H3,(H,20,21)
InChIKeyCISHXTAZXCTYLD-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.90
Rot. Bonds7

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate (PubChem CID 46790872) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
PubChem CID46790872
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C19H21NO6/c1-12(26-19(22)13-5-7-14(23-2)8-6-13)18(21)20-16-11-15(24-3)9-10-17(16)25-4/h5-12H,1-4H3,(H,20,21)
InChIKeyCISHXTAZXCTYLD-UHFFFAOYSA-N
XLogP2.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
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[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
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[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23860178
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 9110410
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate (CID 46790872) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The InChIKey is CISHXTAZXCTYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-12(26-19(22)13-5-7-14(23-2)8-6-13)18(21)20-16-11-15(24-3)9-10-17(16)25-4/h5-12H,1-4H3,(H,20,21).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate has a molecular weight of 359.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 46790872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).