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

C20H20O4 — CID 17370249

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20O4/c1-2-3-12-22-17-8-4-15(5-9-17)6-10-18(21)16-7-11-19-20(13-16)24-14-23-19/h4-11,13H,2-3,12,14H2,1H3/b10-6+
InChIKeyOXHSOWHDPNYMLC-UXBLZVDNSA-N
MW324.38 g/mol
LogP4.49
Rot. Bonds7

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

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one (PubChem CID 17370249) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
PubChem CID17370249
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20O4/c1-2-3-12-22-17-8-4-15(5-9-17)6-10-18(21)16-7-11-19-20(13-16)24-14-23-19/h4-11,13H,2-3,12,14H2,1H3/b10-6+
InChIKeyOXHSOWHDPNYMLC-UXBLZVDNSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(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
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one (CID 17370249) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one?
The InChIKey is OXHSOWHDPNYMLC-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H20O4/c1-2-3-12-22-17-8-4-15(5-9-17)6-10-18(21)16-7-11-19-20(13-16)24-14-23-19/h4-11,13H,2-3,12,14H2,1H3/b10-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 17370249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).