1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine

C22H32FNO2 — CID 167106710

IUPAC1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine
SMILESC=C/C(C)=C/C(COc1ccc(F)cc1)N1CCC(CCCOC)CC1
InChIInChI=1S/C22H32FNO2/c1-4-18(2)16-21(17-26-22-9-7-20(23)8-10-22)24-13-11-19(12-14-24)6-5-15-25-3/h4,7-10,16,19,21H,1,5-6,11-15,17H2,2-3H3/b18-16+
InChIKeyHAGICOZPMJWIPN-FBMGVBCBSA-N
MW361.50 g/mol
LogP4.84
Rot. Bonds10

About 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine

1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine (PubChem CID 167106710) has the molecular formula C22H32FNO2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine.

Molecular Properties

Compound Name1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine
PubChem CID167106710
Molecular FormulaC22H32FNO2
Molecular Weight361.50 g/mol
Exact Mass361.24
IUPAC Name1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine
SMILESC=C/C(C)=C/C(COc1ccc(F)cc1)N1CCC(CCCOC)CC1
InChIInChI=1S/C22H32FNO2/c1-4-18(2)16-21(17-26-22-9-7-20(23)8-10-22)24-13-11-19(12-14-24)6-5-15-25-3/h4,7-10,16,19,21H,1,5-6,11-15,17H2,2-3H3/b18-16+
InChIKeyHAGICOZPMJWIPN-FBMGVBCBSA-N
XLogP4.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine?
The IUPAC name of 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine (CID 167106710) is 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine.
What is the SMILES notation for 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine?
The canonical SMILES for 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine is C=C/C(C)=C/C(COc1ccc(F)cc1)N1CCC(CCCOC)CC1.
What is the InChIKey of 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine?
The InChIKey is HAGICOZPMJWIPN-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H32FNO2/c1-4-18(2)16-21(17-26-22-9-7-20(23)8-10-22)24-13-11-19(12-14-24)6-5-15-25-3/h4,7-10,16,19,21H,1,5-6,11-15,17H2,2-3H3/b18-16+.
What are the key properties of 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine?
1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine has a molecular weight of 361.50 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine is sourced from PubChem (CID 167106710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).