3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C17H13FO4 — CID 4785911

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C17H13FO4/c1-20-12-4-5-13(14(18)9-12)15(19)6-2-11-3-7-16-17(8-11)22-10-21-16/h2-9H,10H2,1H3
InChIKeyXWHHNEKOEXIQAG-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.46
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 4785911) has the molecular formula C17H13FO4 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID4785911
Molecular FormulaC17H13FO4
Molecular Weight300.29 g/mol
Exact Mass300.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C17H13FO4/c1-20-12-4-5-13(14(18)9-12)15(19)6-2-11-3-7-16-17(8-11)22-10-21-16/h2-9H,10H2,1H3
InChIKeyXWHHNEKOEXIQAG-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.46
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-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564747
3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 76870070
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 103598024

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 4785911) is 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XWHHNEKOEXIQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4/c1-20-12-4-5-13(14(18)9-12)15(19)6-2-11-3-7-16-17(8-11)22-10-21-16/h2-9H,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 300.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4785911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).