(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid

C20H23ClO6 — CID 174633025

IUPAC(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
SMILESCCC(=O)O.COc1ccc(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4.C3H6O2/c1-17(2,22-15-6-4-12(18)5-7-15)16(19)21-14-10-8-13(20-3)9-11-14;1-2-3(4)5/h4-11H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyBIADHJPGEQKDEQ-UHFFFAOYSA-N
MW394.85 g/mol
LogP4.59
Rot. Bonds6

About (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid

(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid (PubChem CID 174633025) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
PubChem CID174633025
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
SMILESCCC(=O)O.COc1ccc(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4.C3H6O2/c1-17(2,22-15-6-4-12(18)5-7-15)16(19)21-14-10-8-13(20-3)9-11-14;1-2-3(4)5/h4-11H,1-3H3;2H2,1H3,(H,4,5)
InChIKeyBIADHJPGEQKDEQ-UHFFFAOYSA-N
XLogP4.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951070
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
2-(4-methoxyphenoxy)-2-methylpropanoate
CID 7645712

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid?
The IUPAC name of (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid (CID 174633025) is (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid.
What is the SMILES notation for (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid?
The canonical SMILES for (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid is CCC(=O)O.COc1ccc(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid?
The InChIKey is BIADHJPGEQKDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4.C3H6O2/c1-17(2,22-15-6-4-12(18)5-7-15)16(19)21-14-10-8-13(20-3)9-11-14;1-2-3(4)5/h4-11H,1-3H3;2H2,1H3,(H,4,5).
What are the key properties of (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid?
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid has a molecular weight of 394.85 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid is sourced from PubChem (CID 174633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).