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

C12H13FO2 — CID 103454138

IUPAC(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h4-8H,3H2,1-2H3/b5-4+
InChIKeyBLXIKOIYNWJYDD-SNAWJCMRSA-N
MW208.23 g/mol
LogP2.98
Rot. Bonds4

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

(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one (PubChem CID 103454138) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
PubChem CID103454138
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h4-8H,3H2,1-2H3/b5-4+
InChIKeyBLXIKOIYNWJYDD-SNAWJCMRSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75853663
3-fluoro-4-methoxybenzoate
CID 4251674
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 14471317
N,N-diethyl-2-(3-fluoro-4-methoxyphenyl)-2-oxoacetamide
CID 94270213
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 38865159

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one (CID 103454138) is (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one is CC/C=C/C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one?
The InChIKey is BLXIKOIYNWJYDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one?
(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one has a molecular weight of 208.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one is sourced from PubChem (CID 103454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).