(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane

C17H22BrFO — CID 143693627

IUPAC(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane
SMILESC/C=C(CCC(=O)c1cccc(F)c1)\C(Br)=C/C.CC
InChIInChI=1S/C15H16BrFO.C2H6/c1-3-11(14(16)4-2)8-9-15(18)12-6-5-7-13(17)10-12;1-2/h3-7,10H,8-9H2,1-2H3;1-2H3/b11-3-,14-4+;
InChIKeyVBEIUWOZDQCZEL-KMBZSHDHSA-N
MW341.26 g/mol
LogP6.06
Rot. Bonds5

About (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane

(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane (PubChem CID 143693627) has the molecular formula C17H22BrFO and a molecular weight of 341.26 g/mol. Its IUPAC name is (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane.

Molecular Properties

Compound Name(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane
PubChem CID143693627
Molecular FormulaC17H22BrFO
Molecular Weight341.26 g/mol
Exact Mass340.08
IUPAC Name(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane
SMILESC/C=C(CCC(=O)c1cccc(F)c1)\C(Br)=C/C.CC
InChIInChI=1S/C15H16BrFO.C2H6/c1-3-11(14(16)4-2)8-9-15(18)12-6-5-7-13(17)10-12;1-2/h3-7,10H,8-9H2,1-2H3;1-2H3/b11-3-,14-4+;
InChIKeyVBEIUWOZDQCZEL-KMBZSHDHSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-1-(3-fluorophenyl)propan-1-one
CID 56986088
(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
CID 103447329
3-fluorobenzoyl bromide
CID 20822510
[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid
CID 151142544
3-(2,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726289
1-(3-fluorophenyl)-2-methylselanylethanone
CID 146165454
1-(3-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 62643375
3-[cyclopropylmethyl(propyl)amino]-1-(3-fluorophenyl)propan-1-one
CID 62618352
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726448
3-[2,2-dimethylpropyl(methyl)amino]-1-(3-fluorophenyl)propan-1-one
CID 62643544
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane?
The IUPAC name of (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane (CID 143693627) is (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane.
What is the SMILES notation for (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane?
The canonical SMILES for (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane is C/C=C(CCC(=O)c1cccc(F)c1)\C(Br)=C/C.CC.
What is the InChIKey of (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane?
The InChIKey is VBEIUWOZDQCZEL-KMBZSHDHSA-N. The full InChI is InChI=1S/C15H16BrFO.C2H6/c1-3-11(14(16)4-2)8-9-15(18)12-6-5-7-13(17)10-12;1-2/h3-7,10H,8-9H2,1-2H3;1-2H3/b11-3-,14-4+;.
What are the key properties of (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane?
(E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane has a molecular weight of 341.26 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-5-bromo-4-ethylidene-1-(3-fluorophenyl)hept-5-en-1-one;ethane is sourced from PubChem (CID 143693627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).