ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate

C30H35F3O3 — CID 139648693

IUPACethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CCCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35F3O3/c1-2-36-28(35)25(23-6-4-7-24(15-23)30(31,32)33)8-3-5-19-9-10-27(34)26(14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h4,6-7,9-10,14-15,20-22,25,34H,2-3,5,8,11-13,16-18H2,1H3
InChIKeyYZUZLFBXMNLFCW-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.55
Rot. Bonds8

About ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate

ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate (PubChem CID 139648693) has the molecular formula C30H35F3O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate
PubChem CID139648693
Molecular FormulaC30H35F3O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Nameethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CCCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H35F3O3/c1-2-36-28(35)25(23-6-4-7-24(15-23)30(31,32)33)8-3-5-19-9-10-27(34)26(14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h4,6-7,9-10,14-15,20-22,25,34H,2-3,5,8,11-13,16-18H2,1H3
InChIKeyYZUZLFBXMNLFCW-UHFFFAOYSA-N
XLogP7.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate (CID 139648693) is ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)C(CCCc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is YZUZLFBXMNLFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O3/c1-2-36-28(35)25(23-6-4-7-24(15-23)30(31,32)33)8-3-5-19-9-10-27(34)26(14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h4,6-7,9-10,14-15,20-22,25,34H,2-3,5,8,11-13,16-18H2,1H3.
What are the key properties of ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate?
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 500.60 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-[3-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 139648693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).