methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate

C25H18Cl2O4 — CID 12531848

IUPACmethyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)c2ccccc12)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H18Cl2O4/c1-29-25(28)24(31-23-15-14-22(27)20-4-2-3-5-21(20)23)16-6-10-18(11-7-16)30-19-12-8-17(26)9-13-19/h2-15,24H,1H3
InChIKeyXIUCMHFHEUITSI-UHFFFAOYSA-N
MW453.32 g/mol
LogP7.23
Rot. Bonds6

About methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate

methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate (PubChem CID 12531848) has the molecular formula C25H18Cl2O4 and a molecular weight of 453.32 g/mol. Its IUPAC name is methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate
PubChem CID12531848
Molecular FormulaC25H18Cl2O4
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Namemethyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(Cl)c2ccccc12)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H18Cl2O4/c1-29-25(28)24(31-23-15-14-22(27)20-4-2-3-5-21(20)23)16-6-10-18(11-7-16)30-19-12-8-17(26)9-13-19/h2-15,24H,1H3
InChIKeyXIUCMHFHEUITSI-UHFFFAOYSA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-Chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid
CID 122185445
Methyl(p-chlorophenoxy)[p-(p-chlorophenoxy)phenyl]acetate
CID 12531843
Methyl alpha-(phenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531844
Methyl alpha-(p-tert-butylphenoxy)-alpha-[p-(4-chlorophenoxy)phenyl]acetate
CID 12531845
Methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate
CID 12531846
Methyl alpha-(m-tert-butylphenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531847
Methyl (3-biphenylyloxy)[p-(p-chlorophenoxy)phenyl]acetate
CID 12531849
Methyl alpha-[p-(Benzyloxy)phenoxy]-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531853
Methyl alpha-(3,5-dimethyl-4-chlorophenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531855
Methyl alpha-(m-chlorophenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531856
Methyl alpha-(2-chloro-4-tert-butylphenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531857
Methyl alpha-(3,5-di-tert-butylphenoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531858

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate?
The IUPAC name of methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate (CID 12531848) is methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate?
The canonical SMILES for methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate is COC(=O)C(Oc1ccc(Cl)c2ccccc12)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate?
The InChIKey is XIUCMHFHEUITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2O4/c1-29-25(28)24(31-23-15-14-22(27)20-4-2-3-5-21(20)23)16-6-10-18(11-7-16)30-19-12-8-17(26)9-13-19/h2-15,24H,1H3.
What are the key properties of methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate?
methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate has a molecular weight of 453.32 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate is sourced from PubChem (CID 12531848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).