4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

C31H37IN2O3 — CID 138493219

IUPAC4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESC[C@H]1CNC[C@H]1CN(I)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H37IN2O3/c1-23-20-33-21-27(23)22-34(32)17-19-37-29-15-11-26(12-16-29)31(25-9-13-28(36)14-10-25)30(8-5-18-35)24-6-3-2-4-7-24/h2-4,6-7,9-16,23,27,33,35-36H,5,8,17-22H2,1H3/b31-30-/t23-,27-/m0/s1
InChIKeyCFCPWNDRNHOKIT-ZGTSQRLSSA-N
MW612.55 g/mol
LogP6.01
Rot. Bonds12

About 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol

4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (PubChem CID 138493219) has the molecular formula C31H37IN2O3 and a molecular weight of 612.55 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
PubChem CID138493219
Molecular FormulaC31H37IN2O3
Molecular Weight612.55 g/mol
Exact Mass612.18
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESC[C@H]1CNC[C@H]1CN(I)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C31H37IN2O3/c1-23-20-33-21-27(23)22-34(32)17-19-37-29-15-11-26(12-16-29)31(25-9-13-28(36)14-10-25)30(8-5-18-35)24-6-3-2-4-7-24/h2-4,6-7,9-16,23,27,33,35-36H,5,8,17-22H2,1H3/b31-30-/t23-,27-/m0/s1
InChIKeyCFCPWNDRNHOKIT-ZGTSQRLSSA-N
XLogP6.01
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol (CID 138493219) is 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is C[C@H]1CNC[C@H]1CN(I)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The InChIKey is CFCPWNDRNHOKIT-ZGTSQRLSSA-N. The full InChI is InChI=1S/C31H37IN2O3/c1-23-20-33-21-27(23)22-34(32)17-19-37-29-15-11-26(12-16-29)31(25-9-13-28(36)14-10-25)30(8-5-18-35)24-6-3-2-4-7-24/h2-4,6-7,9-16,23,27,33,35-36H,5,8,17-22H2,1H3/b31-30-/t23-,27-/m0/s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol?
4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol has a molecular weight of 612.55 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-1-[4-[2-[iodo-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]amino]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).