5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione

C16H18FNO2 — CID 156715065

IUPAC5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione
SMILESC/N=C(\C(C)=O)C(=O)C(=C(C)C)c1ccc(F)cc1C
InChIInChI=1S/C16H18FNO2/c1-9(2)14(16(20)15(18-5)11(4)19)13-7-6-12(17)8-10(13)3/h6-8H,1-5H3/b18-15+
InChIKeyYPRLRHDCEFUITA-OBGWFSINSA-N
MW275.32 g/mol
LogP3.16
Rot. Bonds4

About 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione

5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione (PubChem CID 156715065) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione.

Molecular Properties

Compound Name5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione
PubChem CID156715065
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione
SMILESC/N=C(\C(C)=O)C(=O)C(=C(C)C)c1ccc(F)cc1C
InChIInChI=1S/C16H18FNO2/c1-9(2)14(16(20)15(18-5)11(4)19)13-7-6-12(17)8-10(13)3/h6-8H,1-5H3/b18-15+
InChIKeyYPRLRHDCEFUITA-OBGWFSINSA-N
XLogP3.16
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione 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 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione?
The IUPAC name of 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione (CID 156715065) is 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione.
What is the SMILES notation for 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione?
The canonical SMILES for 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione is C/N=C(\C(C)=O)C(=O)C(=C(C)C)c1ccc(F)cc1C.
What is the InChIKey of 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione?
The InChIKey is YPRLRHDCEFUITA-OBGWFSINSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-9(2)14(16(20)15(18-5)11(4)19)13-7-6-12(17)8-10(13)3/h6-8H,1-5H3/b18-15+.
What are the key properties of 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione?
5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione has a molecular weight of 275.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylphenyl)-6-methyl-3-methyliminohept-5-ene-2,4-dione is sourced from PubChem (CID 156715065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).