3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid

C22H25NO3 — CID 15749429

IUPAC3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C22H25NO3/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-26-21-11-9-16(14-20(19)21)10-12-22(24)25/h3-4,6-9,11,14H,5,10,12-13,15H2,1-2H3,(H,24,25)/b19-8-
InChIKeyMBORUECSHYIVDB-UWVJOHFNSA-N
MW351.45 g/mol
LogP3.98
Rot. Bonds6

About 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid

3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid (PubChem CID 15749429) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid
PubChem CID15749429
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C22H25NO3/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-26-21-11-9-16(14-20(19)21)10-12-22(24)25/h3-4,6-9,11,14H,5,10,12-13,15H2,1-2H3,(H,24,25)/b19-8-
InChIKeyMBORUECSHYIVDB-UWVJOHFNSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid?
The IUPAC name of 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid (CID 15749429) is 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid?
The canonical SMILES for 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid is CN(C)CC/C=C1/c2ccccc2COc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid?
The InChIKey is MBORUECSHYIVDB-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H25NO3/c1-23(2)13-5-8-19-18-7-4-3-6-17(18)15-26-21-11-9-16(14-20(19)21)10-12-22(24)25/h3-4,6-9,11,14H,5,10,12-13,15H2,1-2H3,(H,24,25)/b19-8-.
What are the key properties of 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid?
3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid is sourced from PubChem (CID 15749429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).