ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate

C30H32F3NO3 — CID 69037378

IUPACethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2c1CCCC2
InChIInChI=1S/C30H32F3NO3/c1-3-36-29(35)17-12-22-11-16-28(26-7-5-4-6-25(22)26)37-19-18-21-10-15-27(34-20(21)2)23-8-13-24(14-9-23)30(31,32)33/h8-11,13-16H,3-7,12,17-19H2,1-2H3
InChIKeyJHQYCQSRFGAOEJ-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.07
Rot. Bonds9

About ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate

ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate (PubChem CID 69037378) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate
PubChem CID69037378
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Nameethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2c1CCCC2
InChIInChI=1S/C30H32F3NO3/c1-3-36-29(35)17-12-22-11-16-28(26-7-5-4-6-25(22)26)37-19-18-21-10-15-27(34-20(21)2)23-8-13-24(14-9-23)30(31,32)33/h8-11,13-16H,3-7,12,17-19H2,1-2H3
InChIKeyJHQYCQSRFGAOEJ-UHFFFAOYSA-N
XLogP7.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate (CID 69037378) is ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate is CCOC(=O)CCc1ccc(OCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c2c1CCCC2.
What is the InChIKey of ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?
The InChIKey is JHQYCQSRFGAOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-3-36-29(35)17-12-22-11-16-28(26-7-5-4-6-25(22)26)37-19-18-21-10-15-27(34-20(21)2)23-8-13-24(14-9-23)30(31,32)33/h8-11,13-16H,3-7,12,17-19H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?
ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate has a molecular weight of 511.58 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 69037378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).