ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one

C22H27NO2 — CID 67666418

IUPACethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one
SMILESC=C.CNCc1ccc(-c2ccc(C3CC(O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H23NO2.C2H4/c1-21-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-12-18(22)10-11-20(19)23;1-2/h2-9,18-19,21-22H,10-13H2,1H3;1-2H2
InChIKeyGEXMZALWEMUVAD-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.07
Rot. Bonds4

About ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one

ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one (PubChem CID 67666418) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nameethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one
PubChem CID67666418
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nameethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one
SMILESC=C.CNCc1ccc(-c2ccc(C3CC(O)CCC3=O)cc2)cc1
InChIInChI=1S/C20H23NO2.C2H4/c1-21-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-12-18(22)10-11-20(19)23;1-2/h2-9,18-19,21-22H,10-13H2,1H3;1-2H2
InChIKeyGEXMZALWEMUVAD-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one?
The IUPAC name of ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one (CID 67666418) is ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one.
What is the SMILES notation for ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one?
The canonical SMILES for ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one is C=C.CNCc1ccc(-c2ccc(C3CC(O)CCC3=O)cc2)cc1.
What is the InChIKey of ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one?
The InChIKey is GEXMZALWEMUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.C2H4/c1-21-13-14-2-4-15(5-3-14)16-6-8-17(9-7-16)19-12-18(22)10-11-20(19)23;1-2/h2-9,18-19,21-22H,10-13H2,1H3;1-2H2.
What are the key properties of ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one?
ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one is sourced from PubChem (CID 67666418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).