(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one

C19H14F6O4 — CID 87841560

IUPAC(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc(OC(F)(F)F)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C19H14F6O4/c1-2-27-13-6-3-12(4-7-13)5-9-16(26)15-11-14(28-18(20,21)22)8-10-17(15)29-19(23,24)25/h3-11H,2H2,1H3/b9-5+
InChIKeyJHSYONVOAMJQGE-WEVVVXLNSA-N
MW420.31 g/mol
LogP5.78
Rot. Bonds7

About (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one

(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 87841560) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID87841560
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc(OC(F)(F)F)ccc2OC(F)(F)F)cc1
InChIInChI=1S/C19H14F6O4/c1-2-27-13-6-3-12(4-7-13)5-9-16(26)15-11-14(28-18(20,21)22)8-10-17(15)29-19(23,24)25/h3-11H,2H2,1H3/b9-5+
InChIKeyJHSYONVOAMJQGE-WEVVVXLNSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.78
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)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 9030348
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
(E)-3-(4-ethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 5379227
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 87841560) is (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2cc(OC(F)(F)F)ccc2OC(F)(F)F)cc1.
What is the InChIKey of (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is JHSYONVOAMJQGE-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-2-27-13-6-3-12(4-7-13)5-9-16(26)15-11-14(28-18(20,21)22)8-10-17(15)29-19(23,24)25/h3-11H,2H2,1H3/b9-5+.
What are the key properties of (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 420.31 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 87841560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).