propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C20H21ClO4 — CID 59685204

IUPACpropan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-7-5-6-15(12-17)18(22)14-8-10-16(21)11-9-14/h5-13H,1-4H3
InChIKeySNZTVHYNTZHDDI-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.68
Rot. Bonds6

About propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 59685204) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID59685204
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Namepropan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cccc(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-7-5-6-15(12-17)18(22)14-8-10-16(21)11-9-14/h5-13H,1-4H3
InChIKeySNZTVHYNTZHDDI-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134
propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939
propan-2-yl 2-[4-(4-aminobenzoyl)phenoxy]-2-methylpropanoate
CID 145449077
propan-2-yl 2-[4-(4-chlorobenzoyl)-2-piperazin-1-ylphenoxy]-2-methylpropanoate
CID 119025541
propan-2-yl 2-[4-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145709
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
propan-2-yl 2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoate
CID 22069416
propan-2-yl 2-[4-[4-[(E)-2-fluorosulfonylethenyl]benzoyl]phenoxy]-2-methylpropanoate
CID 175877344

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 59685204) is propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1cccc(C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is SNZTVHYNTZHDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-7-5-6-15(12-17)18(22)14-8-10-16(21)11-9-14/h5-13H,1-4H3.
What are the key properties of propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 360.84 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59685204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).