4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol

About 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol (PubChem CID 67846978) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol.

Molecular Properties

Compound Name	4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol
PubChem CID	67846978
Molecular Formula	C30H33NO5
Molecular Weight	487.60 g/mol
Exact Mass	487.24
IUPAC Name	4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol
SMILES	CCN(C)CC(O)COc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1
InChI	InChI=1S/C30H33NO5/c1-3-31(2)17-25(33)18-34-26-13-8-22(9-14-26)29(21-6-11-24(32)12-7-21)30(20-4-5-20)23-10-15-27-28(16-23)36-19-35-27/h6-16,20,25,32-33H,3-5,17-19H2,1-2H3
InChIKey	KANLELAIFPASDM-UHFFFAOYSA-N
XLogP	5.18
TPSA	71.39 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol (CID 67846978) is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol is CCN(C)CC(O)COc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol?

The InChIKey is KANLELAIFPASDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-3-31(2)17-25(33)18-34-26-13-8-22(9-14-26)29(21-6-11-24(32)12-7-21)30(20-4-5-20)23-10-15-27-28(16-23)36-19-35-27/h6-16,20,25,32-33H,3-5,17-19H2,1-2H3.

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol?

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol has a molecular weight of 487.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethenyl]phenol is sourced from PubChem (CID 67846978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).