ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate

C31H31F6NO5 — CID 86597823

IUPACethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2c(C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)nc2CC2CC2)cc1C
InChIInChI=1S/C31H31F6NO5/c1-5-40-28(39)29(3,4)43-27-13-12-22(14-18(27)2)41-17-23-24(30(32,33)34)16-25(38-26(23)15-19-6-7-19)20-8-10-21(11-9-20)42-31(35,36)37/h8-14,16,19H,5-7,15,17H2,1-4H3
InChIKeyGCCBOCZAXVYIQA-UHFFFAOYSA-N
MW611.58 g/mol
LogP8.23
Rot. Bonds11

About ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 86597823) has the molecular formula C31H31F6NO5 and a molecular weight of 611.58 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID86597823
Molecular FormulaC31H31F6NO5
Molecular Weight611.58 g/mol
Exact Mass611.21
IUPAC Nameethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2c(C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)nc2CC2CC2)cc1C
InChIInChI=1S/C31H31F6NO5/c1-5-40-28(39)29(3,4)43-27-13-12-22(14-18(27)2)41-17-23-24(30(32,33)34)16-25(38-26(23)15-19-6-7-19)20-8-10-21(11-9-20)42-31(35,36)37/h8-14,16,19H,5-7,15,17H2,1-4H3
InChIKeyGCCBOCZAXVYIQA-UHFFFAOYSA-N
XLogP8.23
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate (CID 86597823) is ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCc2c(C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)nc2CC2CC2)cc1C.
What is the InChIKey of ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is GCCBOCZAXVYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6NO5/c1-5-40-28(39)29(3,4)43-27-13-12-22(14-18(27)2)41-17-23-24(30(32,33)34)16-25(38-26(23)15-19-6-7-19)20-8-10-21(11-9-20)42-31(35,36)37/h8-14,16,19H,5-7,15,17H2,1-4H3.
What are the key properties of ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 611.58 g/mol, XLogP of 8.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 86597823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).