(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

C24H29NO5 — CID 4656960

IUPAC(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-16-7-6-8-17(2)23(16)30-19-11-9-18(10-12-19)25-21(27)13-14-22(28)29-15-20(26)24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,27)
InChIKeyMVKRWTVIDHZLQI-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.97
Rot. Bonds8

About (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 4656960) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID4656960
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-16-7-6-8-17(2)23(16)30-19-11-9-18(10-12-19)25-21(27)13-14-22(28)29-15-20(26)24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,27)
InChIKeyMVKRWTVIDHZLQI-UHFFFAOYSA-N
XLogP4.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17261912
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17259393
(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5165023
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
[2-(2-methylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067527
[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3331650
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
CID 4305736
2-(2,6-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 835384
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (CID 4656960) is (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is MVKRWTVIDHZLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-16-7-6-8-17(2)23(16)30-19-11-9-18(10-12-19)25-21(27)13-14-22(28)29-15-20(26)24(3,4)5/h6-12H,13-15H2,1-5H3,(H,25,27).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 411.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 4656960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).