2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C22H25NO3 — CID 25056048

IUPAC2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CCC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C22H25NO3/c1-23(2)12-6-5-9-19-18-8-4-3-7-17(18)15-26-21-11-10-16(13-20(19)21)14-22(24)25/h3-4,7-11,13H,5-6,12,14-15H2,1-2H3,(H,24,25)/b19-9-
InChIKeyGBMRPNIUNBERLF-OCKHKDLRSA-N
MW351.45 g/mol
LogP3.98
Rot. Bonds6

About 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 25056048) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID25056048
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CCC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C22H25NO3/c1-23(2)12-6-5-9-19-18-8-4-3-7-17(18)15-26-21-11-10-16(13-20(19)21)14-22(24)25/h3-4,7-11,13H,5-6,12,14-15H2,1-2H3,(H,24,25)/b19-9-
InChIKeyGBMRPNIUNBERLF-OCKHKDLRSA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 25056048) is 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is CN(C)CCC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is GBMRPNIUNBERLF-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H25NO3/c1-23(2)12-6-5-9-19-18-8-4-3-7-17(18)15-26-21-11-10-16(13-20(19)21)14-22(24)25/h3-4,7-11,13H,5-6,12,14-15H2,1-2H3,(H,24,25)/b19-9-.
What are the key properties of 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic 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 2-[(11Z)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 25056048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).