[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate

C23H27NO5 — CID 55402603

IUPAC[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
SMILESCOc1ccc(C)cc1C(=O)OC(C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H27NO5/c1-14-7-12-19(28-6)18(13-14)21(26)29-15(2)20(25)16-8-10-17(11-9-16)24-22(27)23(3,4)5/h7-13,15H,1-6H3,(H,24,27)
InChIKeySVIVLLWGOKLHQW-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.42
Rot. Bonds6

About [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate (PubChem CID 55402603) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
PubChem CID55402603
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
SMILESCOc1ccc(C)cc1C(=O)OC(C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H27NO5/c1-14-7-12-19(28-6)18(13-14)21(26)29-15(2)20(25)16-8-10-17(11-9-16)24-22(27)23(3,4)5/h7-13,15H,1-6H3,(H,24,27)
InChIKeySVIVLLWGOKLHQW-UHFFFAOYSA-N
XLogP4.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 5-fluoro-2-methoxybenzoate
CID 31221524
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 55358131
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55357658
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626710
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate (CID 55402603) is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate is COc1ccc(C)cc1C(=O)OC(C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The InChIKey is SVIVLLWGOKLHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14-7-12-19(28-6)18(13-14)21(26)29-15(2)20(25)16-8-10-17(11-9-16)24-22(27)23(3,4)5/h7-13,15H,1-6H3,(H,24,27).
What are the key properties of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate has a molecular weight of 397.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate is sourced from PubChem (CID 55402603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).