methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate

C23H21ClO4 — CID 12531864

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClO4/c1-15-4-9-21(14-16(15)2)28-22(23(25)26-3)17-5-10-19(11-6-17)27-20-12-7-18(24)8-13-20/h4-14,22H,1-3H3
InChIKeyDOGYQONFIGRBJC-UHFFFAOYSA-N
MW396.87 g/mol
LogP6.04
Rot. Bonds6

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate (PubChem CID 12531864) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate
PubChem CID12531864
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClO4/c1-15-4-9-21(14-16(15)2)28-22(23(25)26-3)17-5-10-19(11-6-17)27-20-12-7-18(24)8-13-20/h4-14,22H,1-3H3
InChIKeyDOGYQONFIGRBJC-UHFFFAOYSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-trifluoromethyl-phenyl}-propionic acid
CID 16085982
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-methyl-phenyl}-propionic acid
CID 16085985
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-ethyl-phenyl}-propionic acid
CID 16085988
Methyl 3-[2-(4-chlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798806
(+/-)-2-(4-Chlorophenoxy)-3-(3-phenoxyphenyl)propanoic acid
CID 25110733
(+/-)-2-(4-Chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 25110744
(R)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 44590001
(S)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 44590002
(S)-3-(biphenyl-4-yl)-2-(4-chlorophenoxy)propanoic acid
CID 44590003
(2S)-2-[3-methyl-4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544683
(2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid
CID 71547108
6-[2-(4-chlorophenoxy)ethoxy]-3H-2-benzofuran-1-one
CID 71559917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate (CID 12531864) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate is COC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate?
The InChIKey is DOGYQONFIGRBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4/c1-15-4-9-21(14-16(15)2)28-22(23(25)26-3)17-5-10-19(11-6-17)27-20-12-7-18(24)8-13-20/h4-14,22H,1-3H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate has a molecular weight of 396.87 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 12531864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).