2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole

C18H20NO4P — CID 154174196

IUPAC2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole
SMILESCCOP(=O)(OCC)c1ccc(-c2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C18H20NO4P/c1-4-21-24(20,22-5-2)14-10-11-15(13(3)12-14)18-19-16-8-6-7-9-17(16)23-18/h6-12H,4-5H2,1-3H3
InChIKeyOFCFRSSLXZFMEK-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole

2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole (PubChem CID 154174196) has the molecular formula C18H20NO4P and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole
PubChem CID154174196
Molecular FormulaC18H20NO4P
Molecular Weight345.34 g/mol
Exact Mass345.11
IUPAC Name2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole
SMILESCCOP(=O)(OCC)c1ccc(-c2nc3ccccc3o2)c(C)c1
InChIInChI=1S/C18H20NO4P/c1-4-21-24(20,22-5-2)14-10-11-15(13(3)12-14)18-19-16-8-6-7-9-17(16)23-18/h6-12H,4-5H2,1-3H3
InChIKeyOFCFRSSLXZFMEK-UHFFFAOYSA-N
XLogP4.69
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
4-diethoxyphosphoryl-1,2-dimethylbenzene
CID 10966692
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
2-(2-methyl-4-quinolin-6-ylphenyl)-1,3-benzoxazole
CID 126575970
2-[4-(4-ethoxyphenyl)-2-fluorophenyl]-1,3-benzoxazole
CID 122387572
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole
CID 12597855
2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
CID 25112701
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068

Frequently Asked Questions

What is the IUPAC name of 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole (CID 154174196) is 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole is CCOP(=O)(OCC)c1ccc(-c2nc3ccccc3o2)c(C)c1.
What is the InChIKey of 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole?
The InChIKey is OFCFRSSLXZFMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO4P/c1-4-21-24(20,22-5-2)14-10-11-15(13(3)12-14)18-19-16-8-6-7-9-17(16)23-18/h6-12H,4-5H2,1-3H3.
What are the key properties of 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole?
2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole has a molecular weight of 345.34 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diethoxyphosphoryl-2-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 154174196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).