[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

C26H33FN2O2 — CID 18914201

IUPAC[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESC=C(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C26H33FN2O2/c1-19(2)15-23-16-22(26(30)29-13-11-28(12-14-29)17-20(3)4)7-10-25(23)31-18-21-5-8-24(27)9-6-21/h5-10,16,20H,1,11-15,17-18H2,2-4H3
InChIKeyREUNYMJVVGIOHH-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.94
Rot. Bonds8

About [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone

[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 18914201) has the molecular formula C26H33FN2O2 and a molecular weight of 424.56 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID18914201
Molecular FormulaC26H33FN2O2
Molecular Weight424.56 g/mol
Exact Mass424.25
IUPAC Name[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESC=C(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C26H33FN2O2/c1-19(2)15-23-16-22(26(30)29-13-11-28(12-14-29)17-20(3)4)7-10-25(23)31-18-21-5-8-24(27)9-6-21/h5-10,16,20H,1,11-15,17-18H2,2-4H3
InChIKeyREUNYMJVVGIOHH-UHFFFAOYSA-N
XLogP4.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
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 [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 18914201) is [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is C=C(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is REUNYMJVVGIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2/c1-19(2)15-23-16-22(26(30)29-13-11-28(12-14-29)17-20(3)4)7-10-25(23)31-18-21-5-8-24(27)9-6-21/h5-10,16,20H,1,11-15,17-18H2,2-4H3.
What are the key properties of [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone?
[4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 424.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18914201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).