2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole

C20H24NO4P — CID 88789169

IUPAC2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3c(CC)cccc3o2)cc1)OCC
InChIInChI=1S/C20H24NO4P/c1-4-16-8-7-9-18-19(16)21-20(25-18)17-12-10-15(11-13-17)14-26(22,23-5-2)24-6-3/h7-13H,4-6,14H2,1-3H3
InChIKeySCEBLLAZYKSGEO-UHFFFAOYSA-N
MW373.39 g/mol
LogP5.82
Rot. Bonds8

About 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole

2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole (PubChem CID 88789169) has the molecular formula C20H24NO4P and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole
PubChem CID88789169
Molecular FormulaC20H24NO4P
Molecular Weight373.39 g/mol
Exact Mass373.14
IUPAC Name2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3c(CC)cccc3o2)cc1)OCC
InChIInChI=1S/C20H24NO4P/c1-4-16-8-7-9-18-19(16)21-20(25-18)17-12-10-15(11-13-17)14-26(22,23-5-2)24-6-3/h7-13H,4-6,14H2,1-3H3
InChIKeySCEBLLAZYKSGEO-UHFFFAOYSA-N
XLogP5.82
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole (CID 88789169) is 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole is CCOP(=O)(Cc1ccc(-c2nc3c(CC)cccc3o2)cc1)OCC.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole?
The InChIKey is SCEBLLAZYKSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO4P/c1-4-16-8-7-9-18-19(16)21-20(25-18)17-12-10-15(11-13-17)14-26(22,23-5-2)24-6-3/h7-13H,4-6,14H2,1-3H3.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole?
2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole has a molecular weight of 373.39 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-ethyl-1,3-benzoxazole is sourced from PubChem (CID 88789169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).