[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene

C21H29O4P — CID 134955647

IUPAC[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene
SMILESCCOP(=O)(OCC)C(O[C@@H](C)C#Cc1ccccc1)=C1CCCCC1
InChIInChI=1S/C21H29O4P/c1-4-23-26(22,24-5-2)21(20-14-10-7-11-15-20)25-18(3)16-17-19-12-8-6-9-13-19/h6,8-9,12-13,18H,4-5,7,10-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyUSUIGCGLIUQEOQ-SFHVURJKSA-N
MW376.43 g/mol
LogP5.89
Rot. Bonds7

About [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene

[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene (PubChem CID 134955647) has the molecular formula C21H29O4P and a molecular weight of 376.43 g/mol. Its IUPAC name is [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene.

Molecular Properties

Compound Name[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene
PubChem CID134955647
Molecular FormulaC21H29O4P
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene
SMILESCCOP(=O)(OCC)C(O[C@@H](C)C#Cc1ccccc1)=C1CCCCC1
InChIInChI=1S/C21H29O4P/c1-4-23-26(22,24-5-2)21(20-14-10-7-11-15-20)25-18(3)16-17-19-12-8-6-9-13-19/h6,8-9,12-13,18H,4-5,7,10-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyUSUIGCGLIUQEOQ-SFHVURJKSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene?
The IUPAC name of [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene (CID 134955647) is [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene.
What is the SMILES notation for [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene?
The canonical SMILES for [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene is CCOP(=O)(OCC)C(O[C@@H](C)C#Cc1ccccc1)=C1CCCCC1.
What is the InChIKey of [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene?
The InChIKey is USUIGCGLIUQEOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29O4P/c1-4-23-26(22,24-5-2)21(20-14-10-7-11-15-20)25-18(3)16-17-19-12-8-6-9-13-19/h6,8-9,12-13,18H,4-5,7,10-11,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene?
[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene has a molecular weight of 376.43 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene is sourced from PubChem (CID 134955647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).