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

C22H16O4 — CID 7947642

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O4/c23-20(17-10-12-21-22(14-17)25-15-24-21)11-9-16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-14H,15H2/b11-9+
InChIKeyMCOYUOWYWDZIOQ-PKNBQFBNSA-N
MW344.37 g/mol
LogP5.10
Rot. Bonds5

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

(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one (PubChem CID 7947642) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
PubChem CID7947642
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O4/c23-20(17-10-12-21-22(14-17)25-15-24-21)11-9-16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-14H,15H2/b11-9+
InChIKeyMCOYUOWYWDZIOQ-PKNBQFBNSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.10
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

1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19556754
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one (CID 7947642) is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one?
The InChIKey is MCOYUOWYWDZIOQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H16O4/c23-20(17-10-12-21-22(14-17)25-15-24-21)11-9-16-5-4-8-19(13-16)26-18-6-2-1-3-7-18/h1-14H,15H2/b11-9+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenoxyphenyl)prop-2-en-1-one has a molecular weight of 344.37 g/mol, XLogP of 5.10, 5 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-(3-phenoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7947642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).