methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate

C17H17ClO3 — CID 30602

IUPACmethyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyCLJAWWBXVXWHFD-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.34
Rot. Bonds4

About methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate

methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate (PubChem CID 30602) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate
PubChem CID30602
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyCLJAWWBXVXWHFD-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate (CID 30602) is methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate?
The InChIKey is CLJAWWBXVXWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate?
methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate has a molecular weight of 304.77 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 30602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).