propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate

C18H15F6NO2 — CID 89402066

IUPACpropan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO2/c1-11(2)27-16(26)5-7-25-6-3-4-15(25)12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h3-11H,1-2H3/b7-5-
InChIKeyIEVHNCYTZZHLKH-ALCCZGGFSA-N
MW391.31 g/mol
LogP5.61
Rot. Bonds4

About propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate (PubChem CID 89402066) has the molecular formula C18H15F6NO2 and a molecular weight of 391.31 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate
PubChem CID89402066
Molecular FormulaC18H15F6NO2
Molecular Weight391.31 g/mol
Exact Mass391.10
IUPAC Namepropan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO2/c1-11(2)27-16(26)5-7-25-6-3-4-15(25)12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h3-11H,1-2H3/b7-5-
InChIKeyIEVHNCYTZZHLKH-ALCCZGGFSA-N
XLogP5.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
CID 137354409
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904
propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 77435838
propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997022
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922520
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 162733829
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate (CID 89402066) is propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate?
The InChIKey is IEVHNCYTZZHLKH-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H15F6NO2/c1-11(2)27-16(26)5-7-25-6-3-4-15(25)12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h3-11H,1-2H3/b7-5-.
What are the key properties of propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate has a molecular weight of 391.31 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate is sourced from PubChem (CID 89402066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).