2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C18H15ClO3 — CID 19088566

IUPAC2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CCl)c1ccccc1CO2
InChIInChI=1S/C18H15ClO3/c19-8-7-15-14-4-2-1-3-13(14)11-22-17-6-5-12(9-16(15)17)10-18(20)21/h1-7,9H,8,10-11H2,(H,20,21)/b15-7+
InChIKeyGVOWDILFFOCAOK-VIZOYTHASA-N
MW314.77 g/mol
LogP3.88
Rot. Bonds3

About 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 19088566) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID19088566
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CCl)c1ccccc1CO2
InChIInChI=1S/C18H15ClO3/c19-8-7-15-14-4-2-1-3-13(14)11-22-17-6-5-12(9-16(15)17)10-18(20)21/h1-7,9H,8,10-11H2,(H,20,21)/b15-7+
InChIKeyGVOWDILFFOCAOK-VIZOYTHASA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 71450058
2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 15025419
2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
CID 67758055
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408
2-[(11E)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46842041
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
CID 175674397
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785

Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 19088566) is 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)/C(=C/CCl)c1ccccc1CO2.
What is the InChIKey of 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is GVOWDILFFOCAOK-VIZOYTHASA-N. The full InChI is InChI=1S/C18H15ClO3/c19-8-7-15-14-4-2-1-3-13(14)11-22-17-6-5-12(9-16(15)17)10-18(20)21/h1-7,9H,8,10-11H2,(H,20,21)/b15-7+.
What are the key properties of 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 314.77 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 19088566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).