(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C21H23NO3 — CID 15749430

IUPAC(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(C)CCC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-22(2)12-6-5-9-18-17-8-4-3-7-16(17)14-25-20-11-10-15(21(23)24)13-19(18)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,23,24)/b18-9+
InChIKeyARFFJDYERFVHNC-GIJQJNRQSA-N
MW337.42 g/mol
LogP4.05
Rot. Bonds5

About (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 15749430) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID15749430
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(C)CCC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-22(2)12-6-5-9-18-17-8-4-3-7-16(17)14-25-20-11-10-15(21(23)24)13-19(18)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,23,24)/b18-9+
InChIKeyARFFJDYERFVHNC-GIJQJNRQSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.05
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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Related Compounds

Olopatadine Hydrochloride
CID 5282402
Olopatadine
CID 5281071
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
3-[(2,4-Dimethylphenoxy)methyl]benzoic acid
CID 7015983
2-[(11Z)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 25271818
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid
CID 10741453
(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
CID 44386446
(E)-Olopatadine
CID 60865
LY 213024
CID 195214
(11E)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid
CID 5284599
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 9937936
11-[2-(4-Phenyl-piperidin-1-yl)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10049865

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 15749430) is (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is CN(C)CCC/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is ARFFJDYERFVHNC-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)12-6-5-9-18-17-8-4-3-7-16(17)14-25-20-11-10-15(21(23)24)13-19(18)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,23,24)/b18-9+.
What are the key properties of (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[4-(dimethylamino)butylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 15749430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).