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

C23H20O5 — CID 91928623

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCOc1cc2ccccc2c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C23H20O5/c1-25-22-13-15-5-3-4-6-17(15)18(23(22)26-2)8-9-19(24)16-7-10-20-21(14-16)28-12-11-27-20/h3-10,13-14H,11-12H2,1-2H3/b9-8+
InChIKeyGARGMWXODFJSGM-CMDGGOBGSA-N
MW376.41 g/mol
LogP4.52
Rot. Bonds5

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

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one (PubChem CID 91928623) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one
PubChem CID91928623
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCOc1cc2ccccc2c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C23H20O5/c1-25-22-13-15-5-3-4-6-17(15)18(23(22)26-2)8-9-19(24)16-7-10-20-21(14-16)28-12-11-27-20/h3-10,13-14H,11-12H2,1-2H3/b9-8+
InChIKeyGARGMWXODFJSGM-CMDGGOBGSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.52
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one (CID 91928623) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one is COc1cc2ccccc2c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one?
The InChIKey is GARGMWXODFJSGM-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20O5/c1-25-22-13-15-5-3-4-6-17(15)18(23(22)26-2)8-9-19(24)16-7-10-20-21(14-16)28-12-11-27-20/h3-10,13-14H,11-12H2,1-2H3/b9-8+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one has a molecular weight of 376.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxynaphthalen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 91928623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).