(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one

C25H23NO3 — CID 178137483

IUPAC(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCC(c2ccccc2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C25H23NO3/c27-23(9-11-26-10-8-21(17-26)18-4-2-1-3-5-18)20-7-6-19-15-24-25(16-22(19)14-20)29-13-12-28-24/h1-7,9,11,14-16,21H,8,10,12-13,17H2/b11-9+
InChIKeyBIOQJICXZCAESE-PKNBQFBNSA-N
MW385.46 g/mol
LogP4.80
Rot. Bonds4

About (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one

(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 178137483) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID178137483
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCC(c2ccccc2)C1)c1ccc2cc3c(cc2c1)OCCO3
InChIInChI=1S/C25H23NO3/c27-23(9-11-26-10-8-21(17-26)18-4-2-1-3-5-18)20-7-6-19-15-24-25(16-22(19)14-20)29-13-12-28-24/h1-7,9,11,14-16,21H,8,10,12-13,17H2/b11-9+
InChIKeyBIOQJICXZCAESE-PKNBQFBNSA-N
XLogP4.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.80
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

1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine
CID 178137252
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
(E)-1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)prop-2-en-1-one
CID 178137171
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one (CID 178137483) is (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C/N1CCC(c2ccccc2)C1)c1ccc2cc3c(cc2c1)OCCO3.
What is the InChIKey of (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is BIOQJICXZCAESE-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H23NO3/c27-23(9-11-26-10-8-21(17-26)18-4-2-1-3-5-18)20-7-6-19-15-24-25(16-22(19)14-20)29-13-12-28-24/h1-7,9,11,14-16,21H,8,10,12-13,17H2/b11-9+.
What are the key properties of (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 385.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 178137483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).