(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C25H18O3 — CID 6062819

IUPAC(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H18O3/c26-23(19-9-12-24-25(16-19)28-14-13-27-24)11-10-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-12,15-16H,13-14H2/b11-10+
InChIKeyPAWCFCOGEUIBAW-ZHACJKMWSA-N
MW366.42 g/mol
LogP5.66
Rot. Bonds3

About (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 6062819) has the molecular formula C25H18O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID6062819
Molecular FormulaC25H18O3
Molecular Weight366.42 g/mol
Exact Mass366.13
IUPAC Name(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H18O3/c26-23(19-9-12-24-25(16-19)28-14-13-27-24)11-10-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-12,15-16H,13-14H2/b11-10+
InChIKeyPAWCFCOGEUIBAW-ZHACJKMWSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8831897
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 47203639
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 6062819) is (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is PAWCFCOGEUIBAW-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H18O3/c26-23(19-9-12-24-25(16-19)28-14-13-27-24)11-10-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-12,15-16H,13-14H2/b11-10+.
What are the key properties of (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 366.42 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 6062819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).