7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one

C22H25FO2 — CID 145204705

IUPAC7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one
SMILESC/C=C\C(F)=C/C1C=CC2OCC(c3ccccc3)C(=O)CC2C1C
InChIInChI=1S/C22H25FO2/c1-3-7-18(23)12-17-10-11-22-19(15(17)2)13-21(24)20(14-25-22)16-8-5-4-6-9-16/h3-12,15,17,19-20,22H,13-14H2,1-2H3/b7-3-,18-12+
InChIKeyOEYNOJDYKYWXBV-XLSKSXTDSA-N
MW340.44 g/mol
LogP5.00
Rot. Bonds3

About 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one

7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one (PubChem CID 145204705) has the molecular formula C22H25FO2 and a molecular weight of 340.44 g/mol. Its IUPAC name is 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one
PubChem CID145204705
Molecular FormulaC22H25FO2
Molecular Weight340.44 g/mol
Exact Mass340.18
IUPAC Name7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one
SMILESC/C=C\C(F)=C/C1C=CC2OCC(c3ccccc3)C(=O)CC2C1C
InChIInChI=1S/C22H25FO2/c1-3-7-18(23)12-17-10-11-22-19(15(17)2)13-21(24)20(14-25-22)16-8-5-4-6-9-16/h3-12,15,17,19-20,22H,13-14H2,1-2H3/b7-3-,18-12+
InChIKeyOEYNOJDYKYWXBV-XLSKSXTDSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
3-Phenyloxan-4-one
CID 58075264
4-Methoxy-1,4-diphenylbutan-2-one
CID 24881475
6-(4-Fluorophenyl)-5-methoxy-1-phenylhexan-3-one
CID 24881685
Cyclohexanone, 2-(methoxyphenylmethyl)-
CID 10856950
Prop-2-en-1-yl 3-oxo-2,4-diphenylbutanoate
CID 235738
4-Methoxy-1,5-diphenylpentan-2-one
CID 15270463
(4-Ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
CID 73348953
[4-Ethyl-3-(3-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73350521
[4-Ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73353498
[4-Ethyl-3-(4-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73354990
3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 122184808

Frequently Asked Questions

What is the IUPAC name of 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one?
The IUPAC name of 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one (CID 145204705) is 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one?
The canonical SMILES for 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one is C/C=C\C(F)=C/C1C=CC2OCC(c3ccccc3)C(=O)CC2C1C.
What is the InChIKey of 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one?
The InChIKey is OEYNOJDYKYWXBV-XLSKSXTDSA-N. The full InChI is InChI=1S/C22H25FO2/c1-3-7-18(23)12-17-10-11-22-19(15(17)2)13-21(24)20(14-25-22)16-8-5-4-6-9-16/h3-12,15,17,19-20,22H,13-14H2,1-2H3/b7-3-,18-12+.
What are the key properties of 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one?
7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one has a molecular weight of 340.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 145204705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).