(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C18H17FO4 — CID 127043928

IUPAC(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(OC)c1
InChIInChI=1S/C18H17FO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+
InChIKeyWZHPRXBIAPZLHL-CMDGGOBGSA-N
MW316.33 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 127043928) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID127043928
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(OC)c1
InChIInChI=1S/C18H17FO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+
InChIKeyWZHPRXBIAPZLHL-CMDGGOBGSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.75
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-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 162624424
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
(E)-3-quinolin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10383167
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-3-(2,5-difluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445562
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
CID 57402868
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 127043928) is (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(OC)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WZHPRXBIAPZLHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17FO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 316.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 127043928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).