3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine

C28H31NO — CID 67983032

IUPAC3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine
SMILESCCCN1CC(Oc2ccc(C(=C(CC)c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H31NO/c1-3-19-29-20-26(21-29)30-25-17-15-24(16-18-25)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3
InChIKeyWBPNPVMMFNLBAQ-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.53
Rot. Bonds8

About 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine

3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine (PubChem CID 67983032) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine.

Molecular Properties

Compound Name3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine
PubChem CID67983032
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine
SMILESCCCN1CC(Oc2ccc(C(=C(CC)c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H31NO/c1-3-19-29-20-26(21-29)30-25-17-15-24(16-18-25)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3
InChIKeyWBPNPVMMFNLBAQ-UHFFFAOYSA-N
XLogP6.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine?
The IUPAC name of 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine (CID 67983032) is 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine.
What is the SMILES notation for 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine?
The canonical SMILES for 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine is CCCN1CC(Oc2ccc(C(=C(CC)c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine?
The InChIKey is WBPNPVMMFNLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO/c1-3-19-29-20-26(21-29)30-25-17-15-24(16-18-25)28(23-13-9-6-10-14-23)27(4-2)22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3.
What are the key properties of 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine?
3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine has a molecular weight of 397.56 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-propylazetidine is sourced from PubChem (CID 67983032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).