[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate

C21H23ClO4 — CID 4121287

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClO4/c1-14(26-18-11-7-16(8-12-18)21(2,3)4)20(24)25-13-19(23)15-5-9-17(22)10-6-15/h5-12,14H,13H2,1-4H3
InChIKeyIGPQDJKDTYNHPC-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.83
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate (PubChem CID 4121287) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
PubChem CID4121287
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClO4/c1-14(26-18-11-7-16(8-12-18)21(2,3)4)20(24)25-13-19(23)15-5-9-17(22)10-6-15/h5-12,14H,13H2,1-4H3
InChIKeyIGPQDJKDTYNHPC-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate with MolForge

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-acetylphenoxy)propanoate
CID 4882816
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
CID 2471598
[2-(4-chlorophenyl)-2-oxoethyl] 2-naphthalen-1-yloxypropanoate
CID 11834503
(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984840
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723974
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate (CID 4121287) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate?
The InChIKey is IGPQDJKDTYNHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-14(26-18-11-7-16(8-12-18)21(2,3)4)20(24)25-13-19(23)15-5-9-17(22)10-6-15/h5-12,14H,13H2,1-4H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate has a molecular weight of 374.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 4121287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).