(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

C25H25NO5 — CID 18870391

IUPAC(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H25NO5/c1-25(2,3)24(28)26-18-8-7-11-22(16-18)29-17-23(27)31-21-14-12-20(13-15-21)30-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,26,28)
InChIKeyRSEYYXUAMRZOSS-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.45
Rot. Bonds7

About (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (PubChem CID 18870391) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
PubChem CID18870391
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H25NO5/c1-25(2,3)24(28)26-18-8-7-11-22(16-18)29-17-23(27)31-21-14-12-20(13-15-21)30-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,26,28)
InChIKeyRSEYYXUAMRZOSS-UHFFFAOYSA-N
XLogP5.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870358
(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870412
N-[3-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethylpropanamide
CID 38160075
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
naphthalen-2-yl 2-(3-acetamidophenoxy)acetate
CID 18870014
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
N-[3-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-2,2-dimethylpropanamide
CID 18870351
2-methyl-2-(methylamino)-N-(3-phenoxyphenyl)propanamide
CID 62845831
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethylpropanamide
CID 60776296
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The IUPAC name of (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (CID 18870391) is (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.
What is the SMILES notation for (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The canonical SMILES for (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is CC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The InChIKey is RSEYYXUAMRZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-25(2,3)24(28)26-18-8-7-11-22(16-18)29-17-23(27)31-21-14-12-20(13-15-21)30-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,26,28).
What are the key properties of (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate has a molecular weight of 419.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is sourced from PubChem (CID 18870391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).