(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

C21H15F4NO2 — CID 19559338

IUPAC(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H15F4NO2/c22-20(23)21(24,25)28-18-8-3-5-15(13-18)9-10-19(27)16-6-4-7-17(14-16)26-11-1-2-12-26/h1-14,20H/b10-9+
InChIKeyCDDOMTMSODNUHC-MDZDMXLPSA-N
MW389.35 g/mol
LogP5.61
Rot. Bonds7

About (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one

(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (PubChem CID 19559338) has the molecular formula C21H15F4NO2 and a molecular weight of 389.35 g/mol. Its IUPAC name is (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
PubChem CID19559338
Molecular FormulaC21H15F4NO2
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H15F4NO2/c22-20(23)21(24,25)28-18-8-3-5-15(13-18)9-10-19(27)16-6-4-7-17(14-16)26-11-1-2-12-26/h1-14,20H/b10-9+
InChIKeyCDDOMTMSODNUHC-MDZDMXLPSA-N
XLogP5.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
(E)-1-(3-bromophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19551037
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19556754
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 88645389
(Z)-3-(3-pyrrol-1-ylphenyl)prop-2-enamide
CID 170876867
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one (CID 19559338) is (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(OC(F)(F)C(F)F)c1)c1cccc(-n2cccc2)c1.
What is the InChIKey of (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CDDOMTMSODNUHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H15F4NO2/c22-20(23)21(24,25)28-18-8-3-5-15(13-18)9-10-19(27)16-6-4-7-17(14-16)26-11-1-2-12-26/h1-14,20H/b10-9+.
What are the key properties of (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one?
(E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 389.35 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-pyrrol-1-ylphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19559338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).