(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H15F3O4 — CID 156702978

IUPAC(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c2occc12
InChIInChI=1S/C20H15F3O4/c1-25-17-11-13(18(26-2)15-8-9-27-19(15)17)6-7-16(24)12-4-3-5-14(10-12)20(21,22)23/h3-11H,1-2H3/b7-6+
InChIKeyHMTMRULJRDVGGW-VOTSOKGWSA-N
MW376.33 g/mol
LogP5.36
Rot. Bonds5

About (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 156702978) has the molecular formula C20H15F3O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID156702978
Molecular FormulaC20H15F3O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c2occc12
InChIInChI=1S/C20H15F3O4/c1-25-17-11-13(18(26-2)15-8-9-27-19(15)17)6-7-16(24)12-4-3-5-14(10-12)20(21,22)23/h3-11H,1-2H3/b7-6+
InChIKeyHMTMRULJRDVGGW-VOTSOKGWSA-N
XLogP5.36
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 156702988
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 5036664
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
CID 72625920

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 156702978) is (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c2occc12.
What is the InChIKey of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is HMTMRULJRDVGGW-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H15F3O4/c1-25-17-11-13(18(26-2)15-8-9-27-19(15)17)6-7-16(24)12-4-3-5-14(10-12)20(21,22)23/h3-11H,1-2H3/b7-6+.
What are the key properties of (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 376.33 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 156702978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).