methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate

C32H23F3O4 — CID 68539933

IUPACmethyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)cc3ccccc23)cc1
InChIInChI=1S/C32H23F3O4/c1-37-31(36)23-13-17-26(18-14-23)39-30-27-10-6-5-9-24(27)19-28(32(33,34)35)29(30)22-11-15-25(16-12-22)38-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3
InChIKeyQEFFAXZVQJSLCV-UHFFFAOYSA-N
MW528.53 g/mol
LogP8.68
Rot. Bonds7

About methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate

methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate (PubChem CID 68539933) has the molecular formula C32H23F3O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate
PubChem CID68539933
Molecular FormulaC32H23F3O4
Molecular Weight528.53 g/mol
Exact Mass528.15
IUPAC Namemethyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)cc3ccccc23)cc1
InChIInChI=1S/C32H23F3O4/c1-37-31(36)23-13-17-26(18-14-23)39-30-27-10-6-5-9-24(27)19-28(32(33,34)35)29(30)22-11-15-25(16-12-22)38-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3
InChIKeyQEFFAXZVQJSLCV-UHFFFAOYSA-N
XLogP8.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate (CID 68539933) is methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(-c3ccc(OCc4ccccc4)cc3)c(C(F)(F)F)cc3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate?
The InChIKey is QEFFAXZVQJSLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3O4/c1-37-31(36)23-13-17-26(18-14-23)39-30-27-10-6-5-9-24(27)19-28(32(33,34)35)29(30)22-11-15-25(16-12-22)38-20-21-7-3-2-4-8-21/h2-19H,20H2,1H3.
What are the key properties of methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate?
methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate has a molecular weight of 528.53 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)naphthalen-1-yl]oxybenzoate is sourced from PubChem (CID 68539933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).