4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide

C38H38IO3P — CID 171351711

IUPAC4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C38H38O3P.HI/c1-39-33-24-22-31(23-25-33)20-21-32-28-34(40-2)30-35(29-32)41-26-12-13-27-42(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyHNUIQAPZWZVXOK-ANVLNOONSA-M
MW700.60 g/mol
LogP5.03
Rot. Bonds13

About 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide

4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (PubChem CID 171351711) has the molecular formula C38H38IO3P and a molecular weight of 700.60 g/mol. Its IUPAC name is 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
PubChem CID171351711
Molecular FormulaC38H38IO3P
Molecular Weight700.60 g/mol
Exact Mass700.16
IUPAC Name4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C38H38O3P.HI/c1-39-33-24-22-31(23-25-33)20-21-32-28-34(40-2)30-35(29-32)41-26-12-13-27-42(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;
InChIKeyHNUIQAPZWZVXOK-ANVLNOONSA-M
XLogP5.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The IUPAC name of 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide (CID 171351711) is 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide.
What is the SMILES notation for 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The canonical SMILES for 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is COc1ccc(/C=C/c2cc(OC)cc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.[I-].
What is the InChIKey of 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
The InChIKey is HNUIQAPZWZVXOK-ANVLNOONSA-M. The full InChI is InChI=1S/C38H38O3P.HI/c1-39-33-24-22-31(23-25-33)20-21-32-28-34(40-2)30-35(29-32)41-26-12-13-27-42(36-14-6-3-7-15-36,37-16-8-4-9-17-37)38-18-10-5-11-19-38;/h3-11,14-25,28-30H,12-13,26-27H2,1-2H3;1H/q+1;/p-1/b21-20+;.
What are the key properties of 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide?
4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide has a molecular weight of 700.60 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium iodide is sourced from PubChem (CID 171351711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).