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

C18H16O5 — CID 7947636

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+
InChIKeyFIAJEAZUWVHGJX-SOFGYWHQSA-N
MW312.32 g/mol
LogP3.33
Rot. Bonds5

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

(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 7947636) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID7947636
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+
InChIKeyFIAJEAZUWVHGJX-SOFGYWHQSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Piperonal
CID 8438
1,3-Benzodioxole-5-carboxylic acid
CID 7196
Bifendate
CID 108213
4-(1,3-Benzodioxol-5-yl)-2-butanone
CID 62098
1-Propanone, 1-(3,4-dimethoxyphenyl)-
CID 15781
3,4-Dimethoxyphenyl methyl ketone
CID 14328
Derrustone
CID 629853
Derrusnin
CID 1715307
Pseudobaptigenin methyl ether
CID 6708810
5-Propanoyl-1,3-benzodioxole
CID 95682
3,4-Methylenedioxyphenyl-2-propanone
CID 78407
PD156707
CID 23670447

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 7947636) is (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FIAJEAZUWVHGJX-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 312.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 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-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7947636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).