4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid

C20H23NO5 — CID 119133553

IUPAC4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-4-25-14-9-11-15(12-10-14)26-17-8-6-5-7-16(17)21-18(22)13-20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyBKMJOTNYBWDNIH-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.32
Rot. Bonds8

About 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133553) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133553
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-4-25-14-9-11-15(12-10-14)26-17-8-6-5-7-16(17)21-18(22)13-20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyBKMJOTNYBWDNIH-UHFFFAOYSA-N
XLogP4.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(4-ethoxyphenoxy)anilino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 60567011
N-[2-(4-ethoxyphenoxy)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78838328
N-[2-(4-ethoxyphenoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037548
N-[2-(4-ethoxyphenoxy)phenyl]-3-phenylmethoxypropanamide
CID 60546146
N-[2-(4-ethoxyphenoxy)phenyl]-2-thiophen-3-ylacetamide
CID 8002490
N-[2-(4-ethoxyphenoxy)phenyl]-2-phenoxypropanamide
CID 18170387
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297764
N-[2-(4-ethoxyphenoxy)phenyl]-4-methylbenzamide
CID 7925397
N-[2-(4-ethoxyphenoxy)phenyl]-2-iodobenzamide
CID 26243693
2-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974382
4-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672214
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-phenoxyphenyl)acetamide
CID 19798493

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133553) is 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid is CCOc1ccc(Oc2ccccc2NC(=O)CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is BKMJOTNYBWDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-25-14-9-11-15(12-10-14)26-17-8-6-5-7-16(17)21-18(22)13-20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).