(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C19H17F3O4 — CID 17391114

IUPAC(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C19H17F3O4/c1-24-16-9-12(10-17(25-2)18(16)26-3)7-8-15(23)13-5-4-6-14(11-13)19(20,21)22/h4-11H,1-3H3/b8-7+
InChIKeyYBCXUVODRBSHDQ-BQYQJAHWSA-N
MW366.34 g/mol
LogP4.63
Rot. Bonds6

About (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 17391114) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID17391114
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C19H17F3O4/c1-24-16-9-12(10-17(25-2)18(16)26-3)7-8-15(23)13-5-4-6-14(11-13)19(20,21)22/h4-11H,1-3H3/b8-7+
InChIKeyYBCXUVODRBSHDQ-BQYQJAHWSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.63
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

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
(E)-N-[3-(trifluoromethyl)phenyl]sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 39846619
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 156702978
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 17391114) is (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YBCXUVODRBSHDQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-24-16-9-12(10-17(25-2)18(16)26-3)7-8-15(23)13-5-4-6-14(11-13)19(20,21)22/h4-11H,1-3H3/b8-7+.
What are the key properties of (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 366.34 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 17391114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).