(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

C19H18O5 — CID 6214049

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O5/c1-21-14-5-8-17(22-2)15(12-14)16(20)6-3-13-4-7-18-19(11-13)24-10-9-23-18/h3-8,11-12H,9-10H2,1-2H3/b6-3+
InChIKeyYLWRMPUSBFQIBC-ZZXKWVIFSA-N
MW326.35 g/mol
LogP3.37
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6214049) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6214049
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O5/c1-21-14-5-8-17(22-2)15(12-14)16(20)6-3-13-4-7-18-19(11-13)24-10-9-23-18/h3-8,11-12H,9-10H2,1-2H3/b6-3+
InChIKeyYLWRMPUSBFQIBC-ZZXKWVIFSA-N
XLogP3.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 6214049) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YLWRMPUSBFQIBC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18O5/c1-21-14-5-8-17(22-2)15(12-14)16(20)6-3-13-4-7-18-19(11-13)24-10-9-23-18/h3-8,11-12H,9-10H2,1-2H3/b6-3+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 326.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).