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

C18H16O4 — CID 59296766

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O4/c1-20-16-7-3-13(4-8-16)2-6-15(19)10-14-5-9-17-18(11-14)22-12-21-17/h2-9,11H,10,12H2,1H3/b6-2+
InChIKeyFEZIJQALSWTBRT-QHHAFSJGSA-N
MW296.32 g/mol
LogP3.25
Rot. Bonds5

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

(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 59296766) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID59296766
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16O4/c1-20-16-7-3-13(4-8-16)2-6-15(19)10-14-5-9-17-18(11-14)22-12-21-17/h2-9,11H,10,12H2,1H3/b6-2+
InChIKeyFEZIJQALSWTBRT-QHHAFSJGSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.25
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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide
CID 170878016
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907811
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
(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-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one (CID 59296766) is (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is FEZIJQALSWTBRT-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H16O4/c1-20-16-7-3-13(4-8-16)2-6-15(19)10-14-5-9-17-18(11-14)22-12-21-17/h2-9,11H,10,12H2,1H3/b6-2+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one?
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.25, 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)-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 59296766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).