[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate

C24H28FNO2 — CID 54389518

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)C=Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H28FNO2/c1-26(2)17-19-3-8-20(9-4-19)21-10-14-23(15-11-21)28-24(27)16-7-18-5-12-22(25)13-6-18/h3-9,12-13,16,21,23H,10-11,14-15,17H2,1-2H3
InChIKeyVFPZQWQBKNBHPS-UHFFFAOYSA-N
MW381.49 g/mol
LogP5.17
Rot. Bonds6

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 54389518) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID54389518
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)C=Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H28FNO2/c1-26(2)17-19-3-8-20(9-4-19)21-10-14-23(15-11-21)28-24(27)16-7-18-5-12-22(25)13-6-18/h3-9,12-13,16,21,23H,10-11,14-15,17H2,1-2H3
InChIKeyVFPZQWQBKNBHPS-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate (CID 54389518) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate is CN(C)Cc1ccc(C2CCC(OC(=O)C=Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VFPZQWQBKNBHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-26(2)17-19-3-8-20(9-4-19)21-10-14-23(15-11-21)28-24(27)16-7-18-5-12-22(25)13-6-18/h3-9,12-13,16,21,23H,10-11,14-15,17H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 381.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 54389518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).