4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol

C29H33N3O3 — CID 154444737

IUPAC4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol
SMILESCN(C)CCOc1ccc(/C(=C(/CCCO)c2ccc3cnn(C)c3c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-31(2)16-18-35-26-14-10-22(11-15-26)29(21-8-12-25(34)13-9-21)27(5-4-17-33)23-6-7-24-20-30-32(3)28(24)19-23/h6-15,19-20,33-34H,4-5,16-18H2,1-3H3/b29-27-
InChIKeyVXKJVHWOGMYDHP-OHYPFYFLSA-N
MW471.60 g/mol
LogP4.95
Rot. Bonds10

About 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol (PubChem CID 154444737) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol
PubChem CID154444737
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol
SMILESCN(C)CCOc1ccc(/C(=C(/CCCO)c2ccc3cnn(C)c3c2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-31(2)16-18-35-26-14-10-22(11-15-26)29(21-8-12-25(34)13-9-21)27(5-4-17-33)23-6-7-24-20-30-32(3)28(24)19-23/h6-15,19-20,33-34H,4-5,16-18H2,1-3H3/b29-27-
InChIKeyVXKJVHWOGMYDHP-OHYPFYFLSA-N
XLogP4.95
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol (CID 154444737) is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol is CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccc3cnn(C)c3c2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol?
The InChIKey is VXKJVHWOGMYDHP-OHYPFYFLSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-31(2)16-18-35-26-14-10-22(11-15-26)29(21-8-12-25(34)13-9-21)27(5-4-17-33)23-6-7-24-20-30-32(3)28(24)19-23/h6-15,19-20,33-34H,4-5,16-18H2,1-3H3/b29-27-.
What are the key properties of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol has a molecular weight of 471.60 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-2-(1-methylindazol-6-yl)pent-1-enyl]phenol is sourced from PubChem (CID 154444737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).