7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C20H21NO3 — CID 82229366

IUPAC7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(Cc2cccc(C)c2)Oc2cc(O)ccc21
InChIInChI=1S/C20H21NO3/c1-13(2)12-21-17-8-7-16(22)11-18(17)24-19(20(21)23)10-15-6-4-5-14(3)9-15/h4-9,11,19,22H,1,10,12H2,2-3H3
InChIKeyQLMUIVTTYGBEJG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.61
Rot. Bonds4

About 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 82229366) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID82229366
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(Cc2cccc(C)c2)Oc2cc(O)ccc21
InChIInChI=1S/C20H21NO3/c1-13(2)12-21-17-8-7-16(22)11-18(17)24-19(20(21)23)10-15-6-4-5-14(3)9-15/h4-9,11,19,22H,1,10,12H2,2-3H3
InChIKeyQLMUIVTTYGBEJG-UHFFFAOYSA-N
XLogP3.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
4-methyl-2-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229536
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229345
4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229156
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360
7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82229404
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 82229031
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388
2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228787
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 82229366) is 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(Cc2cccc(C)c2)Oc2cc(O)ccc21.
What is the InChIKey of 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is QLMUIVTTYGBEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(2)12-21-17-8-7-16(22)11-18(17)24-19(20(21)23)10-15-6-4-5-14(3)9-15/h4-9,11,19,22H,1,10,12H2,2-3H3.
What are the key properties of 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).