4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one

C22H21FO2 — CID 67361141

IUPAC4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one
SMILESCC(=O)C=CC1=CC(C)(C)COc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C22H21FO2/c1-15(24)4-5-18-13-22(2,3)14-25-21-12-17(8-11-20(18)21)16-6-9-19(23)10-7-16/h4-13H,14H2,1-3H3
InChIKeyLPBWTHKUNGBSRT-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.44
Rot. Bonds3

About 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one

4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one (PubChem CID 67361141) has the molecular formula C22H21FO2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one
PubChem CID67361141
Molecular FormulaC22H21FO2
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one
SMILESCC(=O)C=CC1=CC(C)(C)COc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C22H21FO2/c1-15(24)4-5-18-13-22(2,3)14-25-21-12-17(8-11-20(18)21)16-6-9-19(23)10-7-16/h4-13H,14H2,1-3H3
InChIKeyLPBWTHKUNGBSRT-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one?
The IUPAC name of 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one (CID 67361141) is 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one.
What is the SMILES notation for 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one?
The canonical SMILES for 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one is CC(=O)C=CC1=CC(C)(C)COc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one?
The InChIKey is LPBWTHKUNGBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2/c1-15(24)4-5-18-13-22(2,3)14-25-21-12-17(8-11-20(18)21)16-6-9-19(23)10-7-16/h4-13H,14H2,1-3H3.
What are the key properties of 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one?
4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one has a molecular weight of 336.41 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one is sourced from PubChem (CID 67361141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).