ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C27H27F3O3 — CID 24771799

IUPACethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3
InChIKeyFPNCIWGMSIVXLX-UHFFFAOYSA-N
MW456.50 g/mol
LogP7.40
Rot. Bonds9

About ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 24771799) has the molecular formula C27H27F3O3 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID24771799
Molecular FormulaC27H27F3O3
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Nameethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3
InChIKeyFPNCIWGMSIVXLX-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 24771799) is ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is FPNCIWGMSIVXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3.
What are the key properties of ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 456.50 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 24771799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).