ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate

C21H25ClO3 — CID 3054664

IUPACethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-6-2)25-19-12-9-17(15(3)13-19)14-16-7-10-18(22)11-8-16/h7-13H,5-6,14H2,1-4H3
InChIKeyXBCGCGQBECXVEL-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.35
Rot. Bonds7

About ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate

ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate (PubChem CID 3054664) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate
PubChem CID3054664
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-6-2)25-19-12-9-17(15(3)13-19)14-16-7-10-18(22)11-8-16/h7-13H,5-6,14H2,1-4H3
InChIKeyXBCGCGQBECXVEL-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate (CID 3054664) is ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate is CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate?
The InChIKey is XBCGCGQBECXVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-6-2)25-19-12-9-17(15(3)13-19)14-16-7-10-18(22)11-8-16/h7-13H,5-6,14H2,1-4H3.
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate?
ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate has a molecular weight of 360.88 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate is sourced from PubChem (CID 3054664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).