4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol

C29H33NO2 — CID 138614647

IUPAC4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol
SMILESOCCC/C(=C(/c1ccc(C2CN(C3CC3)C2)cc1)C1C=CC(O)=CC1)c1ccccc1
InChIInChI=1S/C29H33NO2/c31-18-4-7-28(22-5-2-1-3-6-22)29(24-12-16-27(32)17-13-24)23-10-8-21(9-11-23)25-19-30(20-25)26-14-15-26/h1-3,5-6,8-12,16-17,24-26,31-32H,4,7,13-15,18-20H2/b29-28+
InChIKeyXUIDPBSMIYICII-ZQHSETAFSA-N
MW427.59 g/mol
LogP5.95
Rot. Bonds8

About 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol

4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol (PubChem CID 138614647) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol
PubChem CID138614647
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol
SMILESOCCC/C(=C(/c1ccc(C2CN(C3CC3)C2)cc1)C1C=CC(O)=CC1)c1ccccc1
InChIInChI=1S/C29H33NO2/c31-18-4-7-28(22-5-2-1-3-6-22)29(24-12-16-27(32)17-13-24)23-10-8-21(9-11-23)25-19-30(20-25)26-14-15-26/h1-3,5-6,8-12,16-17,24-26,31-32H,4,7,13-15,18-20H2/b29-28+
InChIKeyXUIDPBSMIYICII-ZQHSETAFSA-N
XLogP5.95
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol (CID 138614647) is 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol is OCCC/C(=C(/c1ccc(C2CN(C3CC3)C2)cc1)C1C=CC(O)=CC1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is XUIDPBSMIYICII-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H33NO2/c31-18-4-7-28(22-5-2-1-3-6-22)29(24-12-16-27(32)17-13-24)23-10-8-21(9-11-23)25-19-30(20-25)26-14-15-26/h1-3,5-6,8-12,16-17,24-26,31-32H,4,7,13-15,18-20H2/b29-28+.
What are the key properties of 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol?
4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 427.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 138614647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).