[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

C25H31NO4 — CID 7432130

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c(C)c1C
InChIInChI=1S/C25H31NO4/c1-14-15(2)17(4)22(18(5)16(14)3)23(28)30-13-21(27)19-9-11-20(12-10-19)26-24(29)25(6,7)8/h9-12H,13H2,1-8H3,(H,26,29)
InChIKeyQTVLGFOSUZXWOD-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.25
Rot. Bonds5

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7432130) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
PubChem CID7432130
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c(C)c1C
InChIInChI=1S/C25H31NO4/c1-14-15(2)17(4)22(18(5)16(14)3)23(28)30-13-21(27)19-9-11-20(12-10-19)26-24(29)25(6,7)8/h9-12H,13H2,1-8H3,(H,26,29)
InChIKeyQTVLGFOSUZXWOD-UHFFFAOYSA-N
XLogP5.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 30927259
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 33068928
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403659
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31657210
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 30926889
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355821
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485152
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7434436

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (CID 7432130) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate is Cc1c(C)c(C)c(C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c(C)c1C.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is QTVLGFOSUZXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-14-15(2)17(4)22(18(5)16(14)3)23(28)30-13-21(27)19-9-11-20(12-10-19)26-24(29)25(6,7)8/h9-12H,13H2,1-8H3,(H,26,29).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 409.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7432130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).