(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C18H17FO3 — CID 78787189

IUPAC(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C18H17FO3/c1-3-22-14-7-4-13(5-8-14)6-11-18(20)16-10-9-15(21-2)12-17(16)19/h4-12H,3H2,1-2H3/b11-6+
InChIKeyZSFURGKSJAVCIC-IZZDOVSWSA-N
MW300.33 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 78787189) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID78787189
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C18H17FO3/c1-3-22-14-7-4-13(5-8-14)6-11-18(20)16-10-9-15(21-2)12-17(16)19/h4-12H,3H2,1-2H3/b11-6+
InChIKeyZSFURGKSJAVCIC-IZZDOVSWSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
(E)-3-(4-ethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 5379227
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
1-(2,4-difluorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849641
N-(4-ethoxyphenyl)-2-fluoro-4-methoxybenzamide
CID 27843918
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 78787189) is (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2F)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ZSFURGKSJAVCIC-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H17FO3/c1-3-22-14-7-4-13(5-8-14)6-11-18(20)16-10-9-15(21-2)12-17(16)19/h4-12H,3H2,1-2H3/b11-6+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 300.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78787189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).