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

C19H22NO4P — CID 54151286

IUPAC2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3c(C)cccc3o2)cc1)OCC
InChIInChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)13-15-9-11-16(12-10-15)19-20-18-14(3)7-6-8-17(18)24-19/h6-12H,4-5,13H2,1-3H3
InChIKeyOHXIOQHTYDLCAH-UHFFFAOYSA-N
MW359.36 g/mol
LogP5.57
Rot. Bonds7

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

2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole (PubChem CID 54151286) has the molecular formula C19H22NO4P and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole
PubChem CID54151286
Molecular FormulaC19H22NO4P
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole
SMILESCCOP(=O)(Cc1ccc(-c2nc3c(C)cccc3o2)cc1)OCC
InChIInChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)13-15-9-11-16(12-10-15)19-20-18-14(3)7-6-8-17(18)24-19/h6-12H,4-5,13H2,1-3H3
InChIKeyOHXIOQHTYDLCAH-UHFFFAOYSA-N
XLogP5.57
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.36
LogP ≤ 55.57
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-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole (CID 54151286) is 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole is CCOP(=O)(Cc1ccc(-c2nc3c(C)cccc3o2)cc1)OCC.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole?
The InChIKey is OHXIOQHTYDLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)13-15-9-11-16(12-10-15)19-20-18-14(3)7-6-8-17(18)24-19/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole?
2-[4-(diethoxyphosphorylmethyl)phenyl]-4-methyl-1,3-benzoxazole has a molecular weight of 359.36 g/mol, XLogP of 5.57, 7 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-methyl-1,3-benzoxazole is sourced from PubChem (CID 54151286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).