[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate

C23H28ClNO4 — CID 4050676

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H28ClNO4/c1-14(2)19-7-6-8-20(15(3)4)22(19)25-21(26)13-28-23(27)16(5)29-18-11-9-17(24)10-12-18/h6-12,14-16H,13H2,1-5H3,(H,25,26)
InChIKeyBLNBNIWDHZFPMX-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.54
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate (PubChem CID 4050676) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
PubChem CID4050676
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H28ClNO4/c1-14(2)19-7-6-8-20(15(3)4)22(19)25-21(26)13-28-23(27)16(5)29-18-11-9-17(24)10-12-18/h6-12,14-16H,13H2,1-5H3,(H,25,26)
InChIKeyBLNBNIWDHZFPMX-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833703
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8865196
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864971
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867861
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868247
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867384
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate (CID 4050676) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The InChIKey is BLNBNIWDHZFPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-14(2)19-7-6-8-20(15(3)4)22(19)25-21(26)13-28-23(27)16(5)29-18-11-9-17(24)10-12-18/h6-12,14-16H,13H2,1-5H3,(H,25,26).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate has a molecular weight of 417.93 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 4050676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).