1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine

C19H22NO4P — CID 23421377

IUPAC1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine
SMILESCCOP(=O)(OCC)C1ON=C(c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)19-17-9-7-6-8-16(17)18(20-24-19)15-12-10-14(3)11-13-15/h6-13,19H,4-5H2,1-3H3
InChIKeyMJOUWNRFBNBSNT-UHFFFAOYSA-N
MW359.36 g/mol
LogP5.04
Rot. Bonds6

About 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine

1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine (PubChem CID 23421377) has the molecular formula C19H22NO4P and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine
PubChem CID23421377
Molecular FormulaC19H22NO4P
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine
SMILESCCOP(=O)(OCC)C1ON=C(c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)19-17-9-7-6-8-16(17)18(20-24-19)15-12-10-14(3)11-13-15/h6-13,19H,4-5H2,1-3H3
InChIKeyMJOUWNRFBNBSNT-UHFFFAOYSA-N
XLogP5.04
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.36
LogP ≤ 55.04
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 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine?
The IUPAC name of 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine (CID 23421377) is 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine.
What is the SMILES notation for 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine?
The canonical SMILES for 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine is CCOP(=O)(OCC)C1ON=C(c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine?
The InChIKey is MJOUWNRFBNBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO4P/c1-4-22-25(21,23-5-2)19-17-9-7-6-8-16(17)18(20-24-19)15-12-10-14(3)11-13-15/h6-13,19H,4-5H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine?
1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine has a molecular weight of 359.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-(4-methylphenyl)-1H-2,3-benzoxazine is sourced from PubChem (CID 23421377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).