propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate

C21H25ClO5 — CID 100926057

IUPACpropan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(O)(CO)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClO5/c1-14(2)26-19(24)20(3,4)27-18-11-7-16(8-12-18)21(25,13-23)15-5-9-17(22)10-6-15/h5-12,14,23,25H,13H2,1-4H3
InChIKeyRJYNIXNNACJIGF-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.68
Rot. Bonds7

About propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate

propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate (PubChem CID 100926057) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
PubChem CID100926057
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Namepropan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(O)(CO)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClO5/c1-14(2)26-19(24)20(3,4)27-18-11-7-16(8-12-18)21(25,13-23)15-5-9-17(22)10-6-15/h5-12,14,23,25H,13H2,1-4H3
InChIKeyRJYNIXNNACJIGF-UHFFFAOYSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594149
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134
propan-2-yl 2-[3-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 59685204
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate (CID 100926057) is propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1ccc(C(O)(CO)c2ccc(Cl)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate?
The InChIKey is RJYNIXNNACJIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-14(2)26-19(24)20(3,4)27-18-11-7-16(8-12-18)21(25,13-23)15-5-9-17(22)10-6-15/h5-12,14,23,25H,13H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate?
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate has a molecular weight of 392.88 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 100926057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).