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

C20H22Cl2O3 — CID 3054666

IUPACethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H22Cl2O3/c1-4-20(3,19(23)24-5-2)25-17-11-8-15(18(22)13-17)12-14-6-9-16(21)10-7-14/h6-11,13H,4-5,12H2,1-3H3
InChIKeyCXFXLTRJNHIWND-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.69
Rot. Bonds7

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

ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (PubChem CID 3054666) has the molecular formula C20H22Cl2O3 and a molecular weight of 381.30 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
PubChem CID3054666
Molecular FormulaC20H22Cl2O3
Molecular Weight381.30 g/mol
Exact Mass380.09
IUPAC Nameethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C20H22Cl2O3/c1-4-20(3,19(23)24-5-2)25-17-11-8-15(18(22)13-17)12-14-6-9-16(21)10-7-14/h6-11,13H,4-5,12H2,1-3H3
InChIKeyCXFXLTRJNHIWND-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fenofibrate
CID 3339
Methyl 2-((4'-chloro(1,1'-biphenyl)-4-yl)oxy)-2-methylpropanoate
CID 30602
Beclobrate
CID 51348
Methyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate
CID 3038933
Fenirofibrate
CID 68715
2-[2-[2-(2-Chlorophenyl)ethynyl]-4-methylphenoxy]acetic acid
CID 56595315
Ethyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate
CID 3038934
Butyric acid, 2-(4-(4-chlorobenzyl)phenoxy)-2-methyl-, methyl ester, (+-)-
CID 51344
2-[2-[(5-Chloro-2-methylphenoxy)methyl]phenoxy]acetic acid
CID 70689957
(2S)-2-(4-chlorophenoxy)-5-(4-chlorophenyl)pentanoic acid
CID 73356438
3-[4-[(2-Chloro-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137638355
4-Chloro-4'-[(methoxycarbonyl)methoxy]-E-stilbene
CID 5378591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The IUPAC name of ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate (CID 3054666) is ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The canonical SMILES for ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
The InChIKey is CXFXLTRJNHIWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O3/c1-4-20(3,19(23)24-5-2)25-17-11-8-15(18(22)13-17)12-14-6-9-16(21)10-7-14/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate?
ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate has a molecular weight of 381.30 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 3054666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).