2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione

C29H24NO5PS — CID 123147168

IUPAC2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(=NOP(=O)(c2ccccc2)c2ccccc2)C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H24NO5PS/c1-34-23-17-13-21(14-18-23)28(31)27(29(32)22-15-19-26(37-2)20-16-22)30-35-36(33,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3
InChIKeyYAHKHPBMFRVHNO-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.78
Rot. Bonds10

About 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione

2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione (PubChem CID 123147168) has the molecular formula C29H24NO5PS and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione
PubChem CID123147168
Molecular FormulaC29H24NO5PS
Molecular Weight529.55 g/mol
Exact Mass529.11
IUPAC Name2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(=NOP(=O)(c2ccccc2)c2ccccc2)C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H24NO5PS/c1-34-23-17-13-21(14-18-23)28(31)27(29(32)22-15-19-26(37-2)20-16-22)30-35-36(33,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3
InChIKeyYAHKHPBMFRVHNO-UHFFFAOYSA-N
XLogP5.78
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184
(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 71734625
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
4-methoxy-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558127
(E)-3-hydroxy-1-(4-methoxyphenyl)-2-phenyldiazenylprop-2-en-1-one
CID 135550150
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
1-methoxy-4-[phenyl(phenylmethoxy)phosphoryl]benzene
CID 175093390
1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione?
The IUPAC name of 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione (CID 123147168) is 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione?
The canonical SMILES for 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione is COc1ccc(C(=O)C(=NOP(=O)(c2ccccc2)c2ccccc2)C(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione?
The InChIKey is YAHKHPBMFRVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO5PS/c1-34-23-17-13-21(14-18-23)28(31)27(29(32)22-15-19-26(37-2)20-16-22)30-35-36(33,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3.
What are the key properties of 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione?
2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione has a molecular weight of 529.55 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione is sourced from PubChem (CID 123147168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).