(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol

C26H26BrNO — CID 138493140

IUPAC(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol
SMILESOCCC/C(=C(\c1ccc(Br)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIInChI=1S/C26H26BrNO/c27-24-14-12-22(13-15-24)26(21-10-8-19(9-11-21)23-17-28-18-23)25(7-4-16-29)20-5-2-1-3-6-20/h1-3,5-6,8-15,23,28-29H,4,7,16-18H2/b26-25+
InChIKeyGAHIPBFVNJGZSW-OCEACIFDSA-N
MW448.40 g/mol
LogP5.87
Rot. Bonds7

About (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol

(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol (PubChem CID 138493140) has the molecular formula C26H26BrNO and a molecular weight of 448.40 g/mol. Its IUPAC name is (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol
PubChem CID138493140
Molecular FormulaC26H26BrNO
Molecular Weight448.40 g/mol
Exact Mass447.12
IUPAC Name(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol
SMILESOCCC/C(=C(\c1ccc(Br)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIInChI=1S/C26H26BrNO/c27-24-14-12-22(13-15-24)26(21-10-8-19(9-11-21)23-17-28-18-23)25(7-4-16-29)20-5-2-1-3-6-20/h1-3,5-6,8-15,23,28-29H,4,7,16-18H2/b26-25+
InChIKeyGAHIPBFVNJGZSW-OCEACIFDSA-N
XLogP5.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.87
H-Bond Donors ≤ 52
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 (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol?
The IUPAC name of (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol (CID 138493140) is (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol.
What is the SMILES notation for (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol?
The canonical SMILES for (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol is OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(C2CNC2)cc1)c1ccccc1.
What is the InChIKey of (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol?
The InChIKey is GAHIPBFVNJGZSW-OCEACIFDSA-N. The full InChI is InChI=1S/C26H26BrNO/c27-24-14-12-22(13-15-24)26(21-10-8-19(9-11-21)23-17-28-18-23)25(7-4-16-29)20-5-2-1-3-6-20/h1-3,5-6,8-15,23,28-29H,4,7,16-18H2/b26-25+.
What are the key properties of (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol?
(E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol has a molecular weight of 448.40 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(azetidin-3-yl)phenyl]-5-(4-bromophenyl)-4-phenylpent-4-en-1-ol is sourced from PubChem (CID 138493140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).