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

C17H14O5 — CID 8858391

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C17H14O5/c1-20-16-8-11(3-6-14(16)19)2-5-13(18)12-4-7-15-17(9-12)22-10-21-15/h2-9,19H,10H2,1H3/b5-2+
InChIKeyHZBLJZNQIGZHMZ-GORDUTHDSA-N
MW298.29 g/mol
LogP3.03
Rot. Bonds4

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

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 8858391) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID8858391
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C17H14O5/c1-20-16-8-11(3-6-14(16)19)2-5-13(18)12-4-7-15-17(9-12)22-10-21-15/h2-9,19H,10H2,1H3/b5-2+
InChIKeyHZBLJZNQIGZHMZ-GORDUTHDSA-N
XLogP3.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125464
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(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-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 8858391) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HZBLJZNQIGZHMZ-GORDUTHDSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-16-8-11(3-6-14(16)19)2-5-13(18)12-4-7-15-17(9-12)22-10-21-15/h2-9,19H,10H2,1H3/b5-2+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 298.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8858391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).