2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine

C20H25NO2 — CID 624716

IUPAC2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine
SMILESCCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1
InChIInChI=1S/C20H25NO2/c1-4-20(5-2)17-9-7-8-10-18(17)21-19(23-20)15-11-13-16(14-12-15)22-6-3/h7-14,19,21H,4-6H2,1-3H3
InChIKeyYLEGVVLFGXFLCF-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.24
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine

2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine (PubChem CID 624716) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine
PubChem CID624716
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine
SMILESCCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1
InChIInChI=1S/C20H25NO2/c1-4-20(5-2)17-9-7-8-10-18(17)21-19(23-20)15-11-13-16(14-12-15)22-6-3/h7-14,19,21H,4-6H2,1-3H3
InChIKeyYLEGVVLFGXFLCF-UHFFFAOYSA-N
XLogP5.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine (CID 624716) is 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine is CCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine?
The InChIKey is YLEGVVLFGXFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-20(5-2)17-9-7-8-10-18(17)21-19(23-20)15-11-13-16(14-12-15)22-6-3/h7-14,19,21H,4-6H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine?
2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine has a molecular weight of 311.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4,4-diethyl-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 624716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).