5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate

C20H19NO6-2 — CID 7317544

IUPAC5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1
InChIInChI=1S/C20H21NO6/c1-20(2,3)14-4-6-16(7-5-14)27-11-17(22)21-15-9-12(18(23)24)8-13(10-15)19(25)26/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)/p-2
InChIKeyHAYYPKRVDBWKJF-UHFFFAOYSA-L
MW369.37 g/mol
LogP0.73
Rot. Bonds6

About 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate

5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7317544) has the molecular formula C20H19NO6-2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID7317544
Molecular FormulaC20H19NO6-2
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1
InChIInChI=1S/C20H21NO6/c1-20(2,3)14-4-6-16(7-5-14)27-11-17(22)21-15-9-12(18(23)24)8-13(10-15)19(25)26/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)/p-2
InChIKeyHAYYPKRVDBWKJF-UHFFFAOYSA-L
XLogP0.73
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
2-(4-tert-butylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4945067
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
4-[[2-(4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 7703623
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
2-(4-tert-butylphenoxy)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 86992670
2-(4-tert-butylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 720094
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695156

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 7317544) is 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate is CC(C)(C)c1ccc(OCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1.
What is the InChIKey of 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HAYYPKRVDBWKJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21NO6/c1-20(2,3)14-4-6-16(7-5-14)27-11-17(22)21-15-9-12(18(23)24)8-13(10-15)19(25)26/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)/p-2.
What are the key properties of 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 369.37 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).