1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one

C26H25NO3 — CID 178137350

IUPAC1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc3cc4c(cc3c2)OC=CO4)CC1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-18-16-27(17-23(18)19-5-3-2-4-6-19)10-9-24(28)21-8-7-20-14-25-26(15-22(20)13-21)30-12-11-29-25/h2-8,11-15,18,23H,9-10,16-17H2,1H3
InChIKeyHLURIIJPWRTUFD-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.39
Rot. Bonds5

About 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one

1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one (PubChem CID 178137350) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
PubChem CID178137350
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc3cc4c(cc3c2)OC=CO4)CC1c1ccccc1
InChIInChI=1S/C26H25NO3/c1-18-16-27(17-23(18)19-5-3-2-4-6-19)10-9-24(28)21-8-7-20-14-25-26(15-22(20)13-21)30-12-11-29-25/h2-8,11-15,18,23H,9-10,16-17H2,1H3
InChIKeyHLURIIJPWRTUFD-UHFFFAOYSA-N
XLogP5.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one (CID 178137350) is 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one is CC1CN(CCC(=O)c2ccc3cc4c(cc3c2)OC=CO4)CC1c1ccccc1.
What is the InChIKey of 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The InChIKey is HLURIIJPWRTUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-16-27(17-23(18)19-5-3-2-4-6-19)10-9-24(28)21-8-7-20-14-25-26(15-22(20)13-21)30-12-11-29-25/h2-8,11-15,18,23H,9-10,16-17H2,1H3.
What are the key properties of 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one has a molecular weight of 399.49 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 178137350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).