[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

C22H25NO6 — CID 7753574

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C22H25NO6/c1-14(2)17-7-5-6-15(3)22(17)23-20(25)12-29-21(26)13-28-18-9-8-16(11-24)10-19(18)27-4/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyMXKVHAWSTWBKTO-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.50
Rot. Bonds9

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753574) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753574
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C22H25NO6/c1-14(2)17-7-5-6-15(3)22(17)23-20(25)12-29-21(26)13-28-18-9-8-16(11-24)10-19(18)27-4/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyMXKVHAWSTWBKTO-UHFFFAOYSA-N
XLogP3.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854161
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919045
N-[2,6-di(propan-2-yl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009706
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570538
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907923
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853550
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839428
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753461
ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7753578

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753574) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1c(C)cccc1C(C)C.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is MXKVHAWSTWBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)17-7-5-6-15(3)22(17)23-20(25)12-29-21(26)13-28-18-9-8-16(11-24)10-19(18)27-4/h5-11,14H,12-13H2,1-4H3,(H,23,25).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 399.44 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).