ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate

C22H23F2NO2 — CID 19915762

IUPACethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23F2NO2/c1-2-27-22(26)25-14-3-4-16(13-15-25)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12H,2-4,13-15H2,1H3
InChIKeyDBLPKXJJVYKOFL-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.41
Rot. Bonds3

About ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate

ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate (PubChem CID 19915762) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
PubChem CID19915762
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23F2NO2/c1-2-27-22(26)25-14-3-4-16(13-15-25)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12H,2-4,13-15H2,1H3
InChIKeyDBLPKXJJVYKOFL-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate (CID 19915762) is ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate is CCOC(=O)N1CCCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate?
The InChIKey is DBLPKXJJVYKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-2-27-22(26)25-14-3-4-16(13-15-25)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12H,2-4,13-15H2,1H3.
What are the key properties of ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate?
ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate is sourced from PubChem (CID 19915762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).