[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium

C23H34O5P+ — CID 87872797

IUPAC[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium
SMILESCC(C)(C)c1cc(/C=C/C(=O)C(O[P+](=O)O)C2CCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H33O5P/c1-22(2,3)17-13-16(20(25)18(14-17)23(4,5)6)11-12-19(24)21(28-29(26)27)15-9-7-8-10-15/h11-15,21H,7-10H2,1-6H3,(H-,24,25,26,27)/p+1
InChIKeyCWQVSTQHXIPVCJ-UHFFFAOYSA-O
MW421.49 g/mol
LogP5.79
Rot. Bonds6

About [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium

[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium (PubChem CID 87872797) has the molecular formula C23H34O5P+ and a molecular weight of 421.49 g/mol. Its IUPAC name is [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium
PubChem CID87872797
Molecular FormulaC23H34O5P+
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium
SMILESCC(C)(C)c1cc(/C=C/C(=O)C(O[P+](=O)O)C2CCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H33O5P/c1-22(2,3)17-13-16(20(25)18(14-17)23(4,5)6)11-12-19(24)21(28-29(26)27)15-9-7-8-10-15/h11-15,21H,7-10H2,1-6H3,(H-,24,25,26,27)/p+1
InChIKeyCWQVSTQHXIPVCJ-UHFFFAOYSA-O
XLogP5.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
cobalt(2+);2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;diacetate
CID 173167408
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide
CID 10985081
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
cobalt(2+);2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol;diacetate
CID 159447918
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
bis[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl] heptanedioate
CID 136908585

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium?
The IUPAC name of [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium (CID 87872797) is [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium is CC(C)(C)c1cc(/C=C/C(=O)C(O[P+](=O)O)C2CCCC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium?
The InChIKey is CWQVSTQHXIPVCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33O5P/c1-22(2,3)17-13-16(20(25)18(14-17)23(4,5)6)11-12-19(24)21(28-29(26)27)15-9-7-8-10-15/h11-15,21H,7-10H2,1-6H3,(H-,24,25,26,27)/p+1.
What are the key properties of [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium?
[(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium has a molecular weight of 421.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclopentyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-oxobut-3-enoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 87872797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).