(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C22H17NO3 — CID 10450117

IUPAC(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C22H17NO3/c24-22(25)16-8-10-21-20(12-16)19(9-7-15-4-3-11-23-13-15)18-6-2-1-5-17(18)14-26-21/h1-6,8-13H,7,14H2,(H,24,25)/b19-9+
InChIKeyXVVJIPXFEVFWKZ-DJKKODMXSA-N
MW343.38 g/mol
LogP4.35
Rot. Bonds3

About (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10450117) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10450117
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C22H17NO3/c24-22(25)16-8-10-21-20(12-16)19(9-7-15-4-3-11-23-13-15)18-6-2-1-5-17(18)14-26-21/h1-6,8-13H,7,14H2,(H,24,25)/b19-9+
InChIKeyXVVJIPXFEVFWKZ-DJKKODMXSA-N
XLogP4.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10450117) is (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cc1cccnc1)c1ccccc1CO2.
What is the InChIKey of (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is XVVJIPXFEVFWKZ-DJKKODMXSA-N. The full InChI is InChI=1S/C22H17NO3/c24-22(25)16-8-10-21-20(12-16)19(9-7-15-4-3-11-23-13-15)18-6-2-1-5-17(18)14-26-21/h1-6,8-13H,7,14H2,(H,24,25)/b19-9+.
What are the key properties of (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10450117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).