(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one

C21H22FNO2 — CID 126661392

IUPAC(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one
SMILESCOc1ccc(-c2cc(F)cc(/C(C)=C3\CCCNC3=O)c2C)cc1
InChIInChI=1S/C21H22FNO2/c1-13(18-5-4-10-23-21(18)24)19-11-16(22)12-20(14(19)2)15-6-8-17(25-3)9-7-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)/b18-13+
InChIKeyMCAVGINGUXFHCV-QGOAFFKASA-N
MW339.41 g/mol
LogP4.49
Rot. Bonds3

About (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one

(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one (PubChem CID 126661392) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one
PubChem CID126661392
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one
SMILESCOc1ccc(-c2cc(F)cc(/C(C)=C3\CCCNC3=O)c2C)cc1
InChIInChI=1S/C21H22FNO2/c1-13(18-5-4-10-23-21(18)24)19-11-16(22)12-20(14(19)2)15-6-8-17(25-3)9-7-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)/b18-13+
InChIKeyMCAVGINGUXFHCV-QGOAFFKASA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one (CID 126661392) is (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one is COc1ccc(-c2cc(F)cc(/C(C)=C3\CCCNC3=O)c2C)cc1.
What is the InChIKey of (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one?
The InChIKey is MCAVGINGUXFHCV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H22FNO2/c1-13(18-5-4-10-23-21(18)24)19-11-16(22)12-20(14(19)2)15-6-8-17(25-3)9-7-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)/b18-13+.
What are the key properties of (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one?
(3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one has a molecular weight of 339.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[5-fluoro-3-(4-methoxyphenyl)-2-methylphenyl]ethylidene]piperidin-2-one is sourced from PubChem (CID 126661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).