methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate

C25H23ClO4 — CID 12531869

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate
SMILESCOC(=O)C(Oc1ccc2c(c1)CCCC2)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-28-25(27)24(30-23-13-6-17-4-2-3-5-19(17)16-23)18-7-11-21(12-8-18)29-22-14-9-20(26)10-15-22/h6-16,24H,2-5H2,1H3
InChIKeyRYTVXBPOBAKECO-UHFFFAOYSA-N
MW422.91 g/mol
LogP6.30
Rot. Bonds6

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate (PubChem CID 12531869) has the molecular formula C25H23ClO4 and a molecular weight of 422.91 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate
PubChem CID12531869
Molecular FormulaC25H23ClO4
Molecular Weight422.91 g/mol
Exact Mass422.13
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate
SMILESCOC(=O)C(Oc1ccc2c(c1)CCCC2)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-28-25(27)24(30-23-13-6-17-4-2-3-5-19(17)16-23)18-7-11-21(12-8-18)29-22-14-9-20(26)10-15-22/h6-16,24H,2-5H2,1H3
InChIKeyRYTVXBPOBAKECO-UHFFFAOYSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate with MolForge

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Related Compounds

(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
(+/-)-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
3-[4-(4-Chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid
CID 122185445
(+/-)-2-(4-Chlorophenoxy)-3-o-tolylpropanoic acid
CID 44589850
2-(4-Chlorophenoxy)-3-(2-propylphenyl)propanoic acid
CID 44589851
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate (CID 12531869) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate is COC(=O)C(Oc1ccc2c(c1)CCCC2)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate?
The InChIKey is RYTVXBPOBAKECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO4/c1-28-25(27)24(30-23-13-6-17-4-2-3-5-19(17)16-23)18-7-11-21(12-8-18)29-22-14-9-20(26)10-15-22/h6-16,24H,2-5H2,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate has a molecular weight of 422.91 g/mol, XLogP of 6.30, 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-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetate is sourced from PubChem (CID 12531869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).