prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate

C29H25F6N5O5 — CID 123538877

IUPACprop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate
SMILESC=CCOC(=O)C(C)(C)COC(=O)OC(C)n1nc(C#N)c(-c2cc(C=Cc3cccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H25F6N5O5/c1-5-11-43-25(41)27(3,4)16-44-26(42)45-17(2)40-38-22(15-36)24(39-40)19-12-18(13-20(14-19)28(30,31)32)9-10-21-7-6-8-23(37-21)29(33,34)35/h5-10,12-14,17H,1,11,16H2,2-4H3
InChIKeyFMSBFYKWTZFTNN-UHFFFAOYSA-N
MW637.54 g/mol
LogP6.85
Rot. Bonds10

About prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate

prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate (PubChem CID 123538877) has the molecular formula C29H25F6N5O5 and a molecular weight of 637.54 g/mol. Its IUPAC name is prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate
PubChem CID123538877
Molecular FormulaC29H25F6N5O5
Molecular Weight637.54 g/mol
Exact Mass637.18
IUPAC Nameprop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate
SMILESC=CCOC(=O)C(C)(C)COC(=O)OC(C)n1nc(C#N)c(-c2cc(C=Cc3cccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H25F6N5O5/c1-5-11-43-25(41)27(3,4)16-44-26(42)45-17(2)40-38-22(15-36)24(39-40)19-12-18(13-20(14-19)28(30,31)32)9-10-21-7-6-8-23(37-21)29(33,34)35/h5-10,12-14,17H,1,11,16H2,2-4H3
InChIKeyFMSBFYKWTZFTNN-UHFFFAOYSA-N
XLogP6.85
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate?
The IUPAC name of prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate (CID 123538877) is prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate.
What is the SMILES notation for prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate?
The canonical SMILES for prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate is C=CCOC(=O)C(C)(C)COC(=O)OC(C)n1nc(C#N)c(-c2cc(C=Cc3cccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate?
The InChIKey is FMSBFYKWTZFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N5O5/c1-5-11-43-25(41)27(3,4)16-44-26(42)45-17(2)40-38-22(15-36)24(39-40)19-12-18(13-20(14-19)28(30,31)32)9-10-21-7-6-8-23(37-21)29(33,34)35/h5-10,12-14,17H,1,11,16H2,2-4H3.
What are the key properties of prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate?
prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate has a molecular weight of 637.54 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[1-[4-cyano-5-[3-(trifluoromethyl)-5-[2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]triazol-2-yl]ethoxycarbonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).