[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C20H15F3O3 — CID 90901119

IUPAC[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(C1=CCC(/C=C/c2ccco2)=CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3O3/c21-20(22,23)26-18-4-1-3-16(13-18)19(24)15-9-6-14(7-10-15)8-11-17-5-2-12-25-17/h1-6,8,10-13H,7,9H2/b11-8+
InChIKeyQVBXGIVECQIFRQ-DHZHZOJOSA-N
MW360.33 g/mol
LogP5.72
Rot. Bonds5

About [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 90901119) has the molecular formula C20H15F3O3 and a molecular weight of 360.33 g/mol. Its IUPAC name is [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID90901119
Molecular FormulaC20H15F3O3
Molecular Weight360.33 g/mol
Exact Mass360.10
IUPAC Name[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(C1=CCC(/C=C/c2ccco2)=CC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3O3/c21-20(22,23)26-18-4-1-3-16(13-18)19(24)15-9-6-14(7-10-15)8-11-17-5-2-12-25-17/h1-6,8,10-13H,7,9H2/b11-8+
InChIKeyQVBXGIVECQIFRQ-DHZHZOJOSA-N
XLogP5.72
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

3-(furan-2-yl)-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 105098497
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
CID 22079233
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116582102

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 90901119) is [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(C1=CCC(/C=C/c2ccco2)=CC1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is QVBXGIVECQIFRQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H15F3O3/c21-20(22,23)26-18-4-1-3-16(13-18)19(24)15-9-6-14(7-10-15)8-11-17-5-2-12-25-17/h1-6,8,10-13H,7,9H2/b11-8+.
What are the key properties of [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 360.33 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(furan-2-yl)ethenyl]cyclohexa-1,4-dien-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 90901119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).