(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid

C18H11F2NO3 — CID 90197131

IUPAC(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid
SMILESC/C(C#N)=C1/c2ccc(C(=O)O)cc2COc2cc(F)cc(F)c21
InChIInChI=1S/C18H11F2NO3/c1-9(7-21)16-13-3-2-10(18(22)23)4-11(13)8-24-15-6-12(19)5-14(20)17(15)16/h2-6H,8H2,1H3,(H,22,23)/b16-9+
InChIKeyXSETYOBKGRSHLD-CXUHLZMHSA-N
MW327.29 g/mol
LogP3.90
Rot. Bonds1

About (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid

(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid (PubChem CID 90197131) has the molecular formula C18H11F2NO3 and a molecular weight of 327.29 g/mol. Its IUPAC name is (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid
PubChem CID90197131
Molecular FormulaC18H11F2NO3
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid
SMILESC/C(C#N)=C1/c2ccc(C(=O)O)cc2COc2cc(F)cc(F)c21
InChIInChI=1S/C18H11F2NO3/c1-9(7-21)16-13-3-2-10(18(22)23)4-11(13)8-24-15-6-12(19)5-14(20)17(15)16/h2-6H,8H2,1H3,(H,22,23)/b16-9+
InChIKeyXSETYOBKGRSHLD-CXUHLZMHSA-N
XLogP3.90
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid?
The IUPAC name of (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid (CID 90197131) is (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid.
What is the SMILES notation for (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid?
The canonical SMILES for (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid is C/C(C#N)=C1/c2ccc(C(=O)O)cc2COc2cc(F)cc(F)c21.
What is the InChIKey of (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid?
The InChIKey is XSETYOBKGRSHLD-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H11F2NO3/c1-9(7-21)16-13-3-2-10(18(22)23)4-11(13)8-24-15-6-12(19)5-14(20)17(15)16/h2-6H,8H2,1H3,(H,22,23)/b16-9+.
What are the key properties of (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid?
(11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid has a molecular weight of 327.29 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(1-cyanoethylidene)-1,3-difluoro-6H-benzo[c][1]benzoxepine-8-carboxylic acid is sourced from PubChem (CID 90197131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).