4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

C23H28NO4PS — CID 142186300

IUPAC4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESC/C(=C\c1ccccc1)COc1ccc(SP(C)(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C23H28NO4PS/c1-18(16-19-6-4-3-5-7-19)17-28-20-8-10-21(11-9-20)30-29(2,26)23(22(24)25)12-14-27-15-13-23/h3-11,16H,12-15,17H2,1-2H3,(H2,24,25)/b18-16+
InChIKeyOUTWYZBCECBNRU-FBMGVBCBSA-N
MW445.52 g/mol
LogP5.20
Rot. Bonds8

About 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (PubChem CID 142186300) has the molecular formula C23H28NO4PS and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
PubChem CID142186300
Molecular FormulaC23H28NO4PS
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESC/C(=C\c1ccccc1)COc1ccc(SP(C)(=O)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C23H28NO4PS/c1-18(16-19-6-4-3-5-7-19)17-28-20-8-10-21(11-9-20)30-29(2,26)23(22(24)25)12-14-27-15-13-23/h3-11,16H,12-15,17H2,1-2H3,(H2,24,25)/b18-16+
InChIKeyOUTWYZBCECBNRU-FBMGVBCBSA-N
XLogP5.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186180
4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895658
N-hydroxy-4-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620387
4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895896
4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186420
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
2-naphthalen-2-yloxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]acetamide
CID 90523286
(E)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 119108221
3-methyl-4-phenylbut-3-enamide
CID 23660
(E)-2-cyano-4-methyl-5-phenylpent-4-enamide
CID 57397722

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (CID 142186300) is 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is C/C(=C\c1ccccc1)COc1ccc(SP(C)(=O)C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The InChIKey is OUTWYZBCECBNRU-FBMGVBCBSA-N. The full InChI is InChI=1S/C23H28NO4PS/c1-18(16-19-6-4-3-5-7-19)17-28-20-8-10-21(11-9-20)30-29(2,26)23(22(24)25)12-14-27-15-13-23/h3-11,16H,12-15,17H2,1-2H3,(H2,24,25)/b18-16+.
What are the key properties of 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142186300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).