[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C24H26N2O7 — CID 55420957

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1OC
InChIInChI=1S/C24H26N2O7/c1-14-20(15(2)33-26-14)13-31-19-8-6-7-17(11-19)24(28)32-16(3)23(27)25-18-9-10-21(29-4)22(12-18)30-5/h6-12,16H,13H2,1-5H3,(H,25,27)
InChIKeySQWJAXXAGLFQHV-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.07
Rot. Bonds9

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55420957) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID55420957
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1OC
InChIInChI=1S/C24H26N2O7/c1-14-20(15(2)33-26-14)13-31-19-8-6-7-17(11-19)24(28)32-16(3)23(27)25-18-9-10-21(29-4)22(12-18)30-5/h6-12,16H,13H2,1-5H3,(H,25,27)
InChIKeySQWJAXXAGLFQHV-UHFFFAOYSA-N
XLogP4.07
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589193
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55327219
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589019
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451401
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7269971
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 40793044
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524761
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2394830
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42969510
methyl 2-chloro-5-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzoate
CID 38236289
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[3-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 30750475
N-(5-acetamido-2-methylphenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 46455012

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55420957) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is SQWJAXXAGLFQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-14-20(15(2)33-26-14)13-31-19-8-6-7-17(11-19)24(28)32-16(3)23(27)25-18-9-10-21(29-4)22(12-18)30-5/h6-12,16H,13H2,1-5H3,(H,25,27).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 454.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55420957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).