[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane

C23H37INOP — CID 23419655

IUPAC[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane
SMILESCCC(/P=N/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)=C(/I)OC
InChIInChI=1S/C23H37INOP/c1-12-18(20(24)26-11)27-25-19-16(22(5,6)7)13-15(21(2,3)4)14-17(19)23(8,9)10/h13-14H,12H2,1-11H3/b20-18+
InChIKeyCHXFBOFTJXMVHR-CZIZESTLSA-N
MW501.43 g/mol
LogP9.00
Rot. Bonds4

About [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane

[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane (PubChem CID 23419655) has the molecular formula C23H37INOP and a molecular weight of 501.43 g/mol. Its IUPAC name is [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane.

Molecular Properties

Compound Name[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane
PubChem CID23419655
Molecular FormulaC23H37INOP
Molecular Weight501.43 g/mol
Exact Mass501.17
IUPAC Name[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane
SMILESCCC(/P=N/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)=C(/I)OC
InChIInChI=1S/C23H37INOP/c1-12-18(20(24)26-11)27-25-19-16(22(5,6)7)13-15(21(2,3)4)14-17(19)23(8,9)10/h13-14H,12H2,1-11H3/b20-18+
InChIKeyCHXFBOFTJXMVHR-CZIZESTLSA-N
XLogP9.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane?
The IUPAC name of [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane (CID 23419655) is [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane.
What is the SMILES notation for [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane?
The canonical SMILES for [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane is CCC(/P=N/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)=C(/I)OC.
What is the InChIKey of [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane?
The InChIKey is CHXFBOFTJXMVHR-CZIZESTLSA-N. The full InChI is InChI=1S/C23H37INOP/c1-12-18(20(24)26-11)27-25-19-16(22(5,6)7)13-15(21(2,3)4)14-17(19)23(8,9)10/h13-14H,12H2,1-11H3/b20-18+.
What are the key properties of [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane?
[(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane has a molecular weight of 501.43 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-iodo-1-methoxybut-1-en-2-yl]-(2,4,6-tritert-butylphenyl)iminophosphane is sourced from PubChem (CID 23419655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).