4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one

C20H23NO3 — CID 82229156

IUPAC4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(Cc2ccccc2C(C)C)Oc2cc(O)ccc21
InChIInChI=1S/C20H23NO3/c1-4-21-17-10-9-15(22)12-18(17)24-19(20(21)23)11-14-7-5-6-8-16(14)13(2)3/h5-10,12-13,19,22H,4,11H2,1-3H3
InChIKeySTMAFQKWXADJRH-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.87
Rot. Bonds4

About 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one

4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82229156) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID82229156
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(Cc2ccccc2C(C)C)Oc2cc(O)ccc21
InChIInChI=1S/C20H23NO3/c1-4-21-17-10-9-15(22)12-18(17)24-19(20(21)23)11-14-7-5-6-8-16(14)13(2)3/h5-10,12-13,19,22H,4,11H2,1-3H3
InChIKeySTMAFQKWXADJRH-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82229404
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82229281
6-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229249
2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229432
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82229366
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one (CID 82229156) is 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one is CCN1C(=O)C(Cc2ccccc2C(C)C)Oc2cc(O)ccc21.
What is the InChIKey of 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is STMAFQKWXADJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-21-17-10-9-15(22)12-18(17)24-19(20(21)23)11-14-7-5-6-8-16(14)13(2)3/h5-10,12-13,19,22H,4,11H2,1-3H3.
What are the key properties of 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one?
4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).