tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C21H23ClO4 — CID 21299693

IUPACtert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClO4/c1-20(2,3)26-19(24)21(4,5)25-17-12-8-15(9-13-17)18(23)14-6-10-16(22)11-7-14/h6-13H,1-5H3
InChIKeyGDVWVVFDAGEKJD-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 21299693) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID21299693
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Nametert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClO4/c1-20(2,3)26-19(24)21(4,5)25-17-12-8-15(9-13-17)18(23)14-6-10-16(22)11-7-14/h6-13H,1-5H3
InChIKeyGDVWVVFDAGEKJD-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141788
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 168720333
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141789
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 21299693) is tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is GDVWVVFDAGEKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-20(2,3)26-19(24)21(4,5)25-17-12-8-15(9-13-17)18(23)14-6-10-16(22)11-7-14/h6-13H,1-5H3.
What are the key properties of tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 374.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 21299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).