4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one

C28H30F2O3 — CID 68643165

IUPAC4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2CC(F)CCC2=O)cc1.Cc1ccc(C=C2CC(F)CCC2=O)cc1
InChIInChI=1S/C14H15FO2.C14H15FO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16;1-10-2-4-11(5-3-10)8-12-9-13(15)6-7-14(12)16/h2-3,5-6,8,12H,4,7,9H2,1H3;2-5,8,13H,6-7,9H2,1H3
InChIKeySUJAGBLZTOZLDH-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.64
Rot. Bonds3

About 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one

4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 68643165) has the molecular formula C28H30F2O3 and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID68643165
Molecular FormulaC28H30F2O3
Molecular Weight452.54 g/mol
Exact Mass452.22
IUPAC Name4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2CC(F)CCC2=O)cc1.Cc1ccc(C=C2CC(F)CCC2=O)cc1
InChIInChI=1S/C14H15FO2.C14H15FO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16;1-10-2-4-11(5-3-10)8-12-9-13(15)6-7-14(12)16/h2-3,5-6,8,12H,4,7,9H2,1H3;2-5,8,13H,6-7,9H2,1H3
InChIKeySUJAGBLZTOZLDH-UHFFFAOYSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxychalcone
CID 641818
4-Methoxychalcone
CID 641819
4,4'-Dimethoxychalcone
CID 5377817
2-(4-Methoxybenzylidene)-1-tetralone
CID 695537
10-(4-Methoxybenzylidene)-9-anthrone
CID 1808449
4'-Methoxy-4-methylchalcone
CID 5709372
(2E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5377457
3,4-Dihydro-2-((4-methoxyphenyl)methylene)-1(2H)-naphthalenone
CID 367209
Bis(4-methoxybenzylidene)acetone
CID 715840
2,6-Bis(4-methoxybenzylidene)cyclohexanone
CID 1550699
1,4-Pentadien-3-one, 1,5-bis(p-methoxyphenyl)-
CID 1549719
3-(4-Methoxyphenyl)-5-phenyl-2-cyclohexen-1-one
CID 2878770

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one (CID 68643165) is 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one is COc1ccc(C=C2CC(F)CCC2=O)cc1.Cc1ccc(C=C2CC(F)CCC2=O)cc1.
What is the InChIKey of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is SUJAGBLZTOZLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2.C14H15FO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16;1-10-2-4-11(5-3-10)8-12-9-13(15)6-7-14(12)16/h2-3,5-6,8,12H,4,7,9H2,1H3;2-5,8,13H,6-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one?
4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 452.54 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one;4-fluoro-2-[(4-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).