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

C17H13FO3 — CID 39384253

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C17H13FO3/c1-11-8-13(4-5-14(11)18)15(19)6-2-12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3/b6-2+
InChIKeyYPUOFESLJZOQEO-QHHAFSJGSA-N
MW284.29 g/mol
LogP3.76
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (PubChem CID 39384253) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
PubChem CID39384253
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C17H13FO3/c1-11-8-13(4-5-14(11)18)15(19)6-2-12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3/b6-2+
InChIKeyYPUOFESLJZOQEO-QHHAFSJGSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.76
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)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39373680
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (CID 39384253) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is YPUOFESLJZOQEO-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H13FO3/c1-11-8-13(4-5-14(11)18)15(19)6-2-12-3-7-16-17(9-12)21-10-20-16/h2-9H,10H2,1H3/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 284.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 39384253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).