methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate

C18H18F3NO2 — CID 91140204

IUPACmethyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
SMILESCC=c1ccn(Cc2ccc(C(F)(F)F)cc2)c1=C(C)C(=O)OC
InChIInChI=1S/C18H18F3NO2/c1-4-14-9-10-22(16(14)12(2)17(23)24-3)11-13-5-7-15(8-6-13)18(19,20)21/h4-10H,11H2,1-3H3
InChIKeyXDABGISIYUGHHG-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate

methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate (PubChem CID 91140204) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
PubChem CID91140204
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
SMILESCC=c1ccn(Cc2ccc(C(F)(F)F)cc2)c1=C(C)C(=O)OC
InChIInChI=1S/C18H18F3NO2/c1-4-14-9-10-22(16(14)12(2)17(23)24-3)11-13-5-7-15(8-6-13)18(19,20)21/h4-10H,11H2,1-3H3
InChIKeyXDABGISIYUGHHG-UHFFFAOYSA-N
XLogP2.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
ethyl (Z)-3-(benzylamino)-4,4,4-trifluoro-2-methylbut-2-enoate
CID 10755698
ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
CID 13273326
ethyl (E)-3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 124086601
ethyl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
CID 12127785
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
ethyl (Z)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylamino)hex-2-enoate
CID 134870477
methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate
CID 138974567
ethyl (E)-3-(benzylamino)-4,4,5,5,5-pentafluoropent-2-enoate
CID 138974568
4-[Benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977280
4-[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977292
Ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate
CID 154719265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate?
The IUPAC name of methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate (CID 91140204) is methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate.
What is the SMILES notation for methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate?
The canonical SMILES for methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate is CC=c1ccn(Cc2ccc(C(F)(F)F)cc2)c1=C(C)C(=O)OC.
What is the InChIKey of methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate?
The InChIKey is XDABGISIYUGHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-4-14-9-10-22(16(14)12(2)17(23)24-3)11-13-5-7-15(8-6-13)18(19,20)21/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate?
methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate has a molecular weight of 337.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate is sourced from PubChem (CID 91140204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).