propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

C21H25ClO3 — CID 3054658

IUPACpropan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-15(2)3)25-19-12-8-17(9-13-19)14-16-6-10-18(22)11-7-16/h6-13,15H,5,14H2,1-4H3
InChIKeyGVEPNLRCNPVGRY-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.43
Rot. Bonds7

About propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (PubChem CID 3054658) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
PubChem CID3054658
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Namepropan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-15(2)3)25-19-12-8-17(9-13-19)14-16-6-10-18(22)11-7-16/h6-13,15H,5,14H2,1-4H3
InChIKeyGVEPNLRCNPVGRY-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
sodium 2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 141244068
tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
CID 170191000
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54108532
butan-2-yl 2-[4-(4-chloro-3,5-dimethylbenzoyl)-3-methylphenoxy]-2-methylbutanoate;molecular hydrogen
CID 157289500
propan-2-yl 2-[4-(4-chlorobenzoyl)-2,3,5,6-tetradeuteriophenoxy]-2-methylpropanoate
CID 25145134

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The IUPAC name of propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (CID 3054658) is propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The InChIKey is GVEPNLRCNPVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-15(2)3)25-19-12-8-17(9-13-19)14-16-6-10-18(22)11-7-16/h6-13,15H,5,14H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate has a molecular weight of 360.88 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 3054658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).