methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate

C21H25NO4 — CID 7695156

IUPACmethyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-7-9-17(10-8-16)22-19(23)14-26-18-11-5-15(6-12-18)13-20(24)25-4/h5-12H,13-14H2,1-4H3,(H,22,23)
InChIKeyYEVVIGHWLIZEDZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate (PubChem CID 7695156) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
PubChem CID7695156
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-7-9-17(10-8-16)22-19(23)14-26-18-11-5-15(6-12-18)13-20(24)25-4/h5-12H,13-14H2,1-4H3,(H,22,23)
InChIKeyYEVVIGHWLIZEDZ-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695236
methyl 2-[4-[2-(4-acetylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695234
methyl 2-[4-[2-(4-carbamoylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695222
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
2-(4-tert-butylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4945067
methyl 2-[4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695230
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
methyl 2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695186
methyl 2-[[2-[4-[[2-(4-propoxyphenoxy)acetyl]amino]phenyl]acetyl]amino]acetate
CID 55781621
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695168
methyl 2-[4-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]acetate
CID 17296544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate (CID 7695156) is methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate?
The InChIKey is YEVVIGHWLIZEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)16-7-9-17(10-8-16)22-19(23)14-26-18-11-5-15(6-12-18)13-20(24)25-4/h5-12H,13-14H2,1-4H3,(H,22,23).
What are the key properties of methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate?
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate has a molecular weight of 355.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 7695156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).