3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C23H25FO2 — CID 129233267

IUPAC3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)/C(=C\C(=C/CC)c1cccc(F)c1)C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C23H25FO2/c1-4-6-15(16-7-5-8-19(24)12-16)13-20(14(2)3)21-22(25)17-9-10-18(11-17)23(21)26/h5-8,12-13,17-18,25H,2,4,9-11H2,1,3H3/b15-6+,20-13+
InChIKeyOVJZWJRNFCZJFJ-MHHGNRLASA-N
MW352.45 g/mol
LogP5.93
Rot. Bonds5

About 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 129233267) has the molecular formula C23H25FO2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID129233267
Molecular FormulaC23H25FO2
Molecular Weight352.45 g/mol
Exact Mass352.18
IUPAC Name3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)/C(=C\C(=C/CC)c1cccc(F)c1)C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C23H25FO2/c1-4-6-15(16-7-5-8-19(24)12-16)13-20(14(2)3)21-22(25)17-9-10-18(11-17)23(21)26/h5-8,12-13,17-18,25H,2,4,9-11H2,1,3H3/b15-6+,20-13+
InChIKeyOVJZWJRNFCZJFJ-MHHGNRLASA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 129233267) is 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is C=C(C)/C(=C\C(=C/CC)c1cccc(F)c1)C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is OVJZWJRNFCZJFJ-MHHGNRLASA-N. The full InChI is InChI=1S/C23H25FO2/c1-4-6-15(16-7-5-8-19(24)12-16)13-20(14(2)3)21-22(25)17-9-10-18(11-17)23(21)26/h5-8,12-13,17-18,25H,2,4,9-11H2,1,3H3/b15-6+,20-13+.
What are the key properties of 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 352.45 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-5-(3-fluorophenyl)-2-methylocta-1,3,5-trien-3-yl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 129233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).